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MFCD19105651 分子结构
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(2R,3R,4R,5R)-2-(6-benzamido-9H-purin-9-yl)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-3-yl 1,1-dioxo-1λ6,4-thiomorpholine-4-carbothioate

ChemBase编号:154934
分子式:C52H59N8O10PS2
平均质量:1051.176221
单一同位素质量:1050.35331876
SMILES和InChIs

SMILES:
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=S)N1CCS(=O)(=O)CC1)n1cnc2c1ncnc2NC(=O)c1ccccc1)COC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC
Canonical SMILES:
N#CCCOP(N(C(C)C)C(C)C)O[C@@H]1[C@@H](COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)O[C@H]([C@@H]1OC(=S)N1CCS(=O)(=O)CC1)n1cnc2c1ncnc2NC(=O)c1ccccc1
InChI:
InChI=1S/C52H59N8O10PS2/c1-35(2)60(36(3)4)71(67-29-13-26-53)70-45-43(32-66-52(38-16-11-8-12-17-38,39-18-22-41(64-5)23-19-39)40-20-24-42(65-6)25-21-40)68-50(46(45)69-51(72)58-27-30-73(62,63)31-28-58)59-34-56-44-47(54-33-55-48(44)59)57-49(61)37-14-9-7-10-15-37/h7-12,14-25,33-36,43,45-46,50H,13,27-32H2,1-6H3,(H,54,55,57,61)/t43-,45-,46-,50-,71?/m1/s1
InChIKey:
CDNDGAZKHYLQRS-AEBGNYAMSA-N

引用这个纪录

CBID:154934 http://www.chembase.cn/molecule-154934.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2R,3R,4R,5R)-2-(6-benzamido-9H-purin-9-yl)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-3-yl 1,1-dioxo-1λ6,4-thiomorpholine-4-carbothioate
IUPAC传统名
(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-3-yl 1,1-dioxo-1λ6,4-thiomorpholine-4-carbothioate
别名
N6-Benzoyl-O5′-(4,4′-dimethoxytrityl)-O2′-(1,1-dioxothiomorpholine-4-thiocarbonyl)adenosine O3′-(O-(2-cyanoethyl)-N,N-diisopropylphosphoramidite)
DMT-2′O-TC-rA(bz) Phosphoramidite
MDL号
MFCD19105651
PubChem SID
162249072
PubChem CID
45255074

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 45255074 external link

理论计算性质

理论计算性质

JChem
Acid pKa 8.379359  质子受体 14 
质子供体 LogD (pH = 5.5) 3.9029784 
LogD (pH = 7.4) 5.4273176  Log P 6.1364946 
摩尔折射率 282.6308 cm3 极化性 110.34425 Å3
极化表面积 201.72 Å2 可自由旋转的化学键 21 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
: soluble0.2M ACN:Toluene 1:1, clear expand 查看数据来源
外观
white to light yellow solid expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥98% (31P-NMR) expand 查看数据来源
≥98.0% (reversed phase HPLC) expand 查看数据来源
杂质
≤0.3 wt. % Water Content (Karl Fischer) expand 查看数据来源
≤0.5% Impurity 3′-TC isomer (reversed phase HPLC) expand 查看数据来源
≤0.5% P(III) Impurity 140-155ppm (31P-NMR) expand 查看数据来源
兼容性
configured for ?KTA® and OligoPilot® expand 查看数据来源
configured for ABI expand 查看数据来源
configured for MerMade expand 查看数据来源
configured for PerkinElmer expand 查看数据来源
configured for PolyGen expand 查看数据来源
Empirical Formula (Hill Notation)
C52H59N8O10PS2 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  A211680 external link
Legal Information
For use with Customer Container sold to end user customers either directly or through distributors.This product is manufactured and sold under a license from Agilent Technologies under pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. The purchase of this product conveys to the buyer the limited, non-exclusive, non-transferable right (without the right to resell, repackage, or further sublicense) under these patents to use the product to synthesize Oligonucleotides for buyer′s internal research use only, including commercial purposes. Except as otherwise provided herein, no other license is granted to the buyer weather expressly, by implication, by estoppel or otherwise. Buyer agrees and understands that it is not licensed to use this product to synthesize Oligonucleotides for sale, for diagnostic uses including use in clinical diagnostic settings where the use in conjunction with an individual′s sample generates data provided to an individual or the individual′s caregiver for a free reimbursement, neither can Oligonucleotides synthesized using this product be used for use clinical trials or for other therapeutic purposes. This product is sold pursuant to authorization from Agilent Technologies, Inc. and Agilent Technologies reserves all other rights under these patents.For use with all sales where the purchaser is required to have its own direct license from Agilent, without limitation, Bulk Quantity Sales, and sales to Oligo Houses.This product and it uses are covered by pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. This product is sold to purchaser pursuant to authorization by Agilent Technologies, Inc. without any rights conferred by seller, based on purchaser′s direct license and authorization to purchase from Agilent Technologies, Inc. No license is granted to the purchaser weather expressly, by implication, by estoppel or otherwise on account of this purchase. Purchase′s rights to use this product are governed solely and expressly by purchaser′s direct license agreement with Agilent.
Sigma Aldrich -  A211640 external link
Legal Information
For use with Customer Container sold to end user customers either directly or through distributors.This product is manufactured and sold under a license from Agilent Technologies under pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. The purchase of this product conveys to the buyer the limited, non-exclusive, non-transferable right (without the right to resell, repackage, or further sublicense) under these patents to use the product to synthesize Oligonucleotides for buyer′s internal research use only, including commercial purposes. Except as otherwise provided herein, no other license is granted to the buyer weather expressly, by implication, by estoppel or otherwise. Buyer agrees and understands that it is not licensed to use this product to synthesize Oligonucleotides for sale, for diagnostic uses including use in clinical diagnostic settings where the use in conjunction with an individual′s sample generates data provided to an individual or the individual′s caregiver for a free reimbursement, neither can Oligonucleotides synthesized using this product be used for use clinical trials or for other therapeutic purposes. This product is sold pursuant to authorization from Agilent Technologies, Inc. and Agilent Technologies reserves all other rights under these patents.For use with all sales where the purchaser is required to have its own direct license from Agilent, without limitation, Bulk Quantity Sales, and sales to Oligo Houses.This product and it uses are covered by pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. This product is sold to purchaser pursuant to authorization by Agilent Technologies, Inc. without any rights conferred by seller, based on purchaser′s direct license and authorization to purchase from Agilent Technologies, Inc. No license is granted to the purchaser weather expressly, by implication, by estoppel or otherwise on account of this purchase. Purchase′s rights to use this product are governed solely and expressly by purchaser′s direct license agreement with Agilent.
Sigma Aldrich -  A211630 external link
Legal Information
For use with Customer Container sold to end user customers either directly or through distributors.This product is manufactured and sold under a license from Agilent Technologies under pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. The purchase of this product conveys to the buyer the limited, non-exclusive, non-transferable right (without the right to resell, repackage, or further sublicense) under these patents to use the product to synthesize Oligonucleotides for buyer′s internal research use only, including commercial purposes. Except as otherwise provided herein, no other license is granted to the buyer weather expressly, by implication, by estoppel or otherwise. Buyer agrees and understands that it is not licensed to use this product to synthesize Oligonucleotides for sale, for diagnostic uses including use in clinical diagnostic settings where the use in conjunction with an individual′s sample generates data provided to an individual or the individual′s caregiver for a free reimbursement, neither can Oligonucleotides synthesized using this product be used for use clinical trials or for other therapeutic purposes. This product is sold pursuant to authorization from Agilent Technologies, Inc. and Agilent Technologies reserves all other rights under these patents.For use with all sales where the purchaser is required to have its own direct license from Agilent, without limitation, Bulk Quantity Sales, and sales to Oligo Houses.This product and it uses are covered by pending U.S. Patent App. Nos. 12/118,655, 12/466326, and 61/099,131 and corresponding foreign counterparts, including those issuing from PCT/US08/63342 and PCT/US09/057922 all assigned to Agilent Technologies. This product is sold to purchaser pursuant to authorization by Agilent Technologies, Inc. without any rights conferred by seller, based on purchaser′s direct license and authorization to purchase from Agilent Technologies, Inc. No license is granted to the purchaser weather expressly, by implication, by estoppel or otherwise on account of this purchase. Purchase′s rights to use this product are governed solely and expressly by purchaser′s direct license agreement with Agilent.
法律信息
OligoPilot is a registered trademark of GE Healthcare
?KTA is a registered trademark of GE Healthcare

参考文献

参考文献

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专利

专利

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