18-[bis(propan-2-yl)amino]-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile

• ChemBase编号: 153119
• 分子式: C42H61N2O5PS2
• 平均质量: 769.047901
• 单一同位素质量: 768.37595169
• SMILES: CC(C)N(C(C)C)P(OCCCCCCSSCCCCCCOC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCSSCCCCCCOC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C42H61N2O5PS2/c1-35(2)44(36(3)4)50(49-32-18-29-43)48-31-15-8-10-17-34-52-51-33-16-9-7-14-30-47-42(37-19-12-11-13-20-37,38-21-25-40(45-5)26-22-38)39-23-27-41(46-6)28-24-39/h11-13,19-28,35-36H,7-10,14-18,30-34H2,1-6H3
• InChIKey: VEONRKLBSGQZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 18-[bis(propan-2-yl)amino]-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile
• IUPAC传统名: 18-(diisopropylamino)-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile
• 别名: O-(Dimethoxytrityloxy-hexyl-dithiohexyl)-O′-(2-cyanoethyl)-N,N-diisopropyl-phosphoramidite; 5′-Thiol modifier C6 S-S

登记号

• MDL号: MFCD05664711
• PubChem SID: 24873695; 162247259
• PubChem CID: 15409186

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.6606565
• LogD (pH = 7.4): 8.203754
• Log P: 9.6651
• 摩尔折射率: 224.488 cm^3
• 极化性: 87.387856 Å^3
• 极化表面积: 73.18 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (NMR)
• Empirical Formula (Hill Notation): C42H61N2O5PS2

详细说明

Sigma Aldrich - 51349

Other Notes
Modifying agent for 5′-position of nucleosides1