1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 92753
• 分子式: C31H32N2O7
• 平均质量: 544.59498
• 单一同位素质量: 544.22095137
• SMILES: n1([C@H]2C[C@@H]([C@H](O2)COC(c2ccccc2)(c2ccc(cc2)OC)c2ccc(cc2)OC)O)cc(c(=O)[nH]c1=O)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1
• InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 5'-O-(4,4'-二甲氧基三苯代甲基)胸苷; 5′-O-(4,4′-二甲氧基三苯甲基)胸苷; 5'-O-(4,4'-Dimethoxytrityl)thymidine; 5-O-(4,4-Dimethoxytrityl)thymidine 98%; DMT-T; 5′-O-(4,4′-Dimethoxytrityl)thymidine; 5′-O-(4,4′-Dimethoxytrityl)thymidine; Dmt-thymidine

登记号

• CAS号: 40615-39-2
• EC号: 255-003-1
• MDL号: MFCD00010113
• Beilstein号: 599297
• PubChem SID: 162079451; 24862149; 24864214; 24894137
• PubChem CID: 162419

理论计算性质

• Acid pKa: 9.960286
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.3656707
• LogD (pH = 7.4): 4.3645053
• Log P: 4.3656855
• 摩尔折射率: 148.1398 cm^3
• 极化性: 57.527832 Å^3
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder
• 熔点: 110-116°C; 114-116 °C (subl.)(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥98%; 98%; 98+%
• 级别: purum
• 杂质: ≤1% water
• Empirical Formula (Hill Notation): C31H32N2O7

详细说明

Sigma Aldrich - 360139

包装
1 g in glass bottle