{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid; {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 287464
• 分子式: C19H27N7O16P2
• 平均质量: 671.402502
• 单一同位素质量: 671.09895108
• SMILES: O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c2nc[nH]c(=O)c2nc1)O.O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)nc(cc1)N)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
• InChI: InChI=1S/C10H13N4O8P.C9H14N3O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,10-;4-,6-,7-,8-/m11/s1
• InChIKey: ACEVNMQDUCOKHT-ZLOOHWKQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid; {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: cytidine monophosphate inosine-5'-monophosphate
• 别名: Polyinosinic acid-Polycytidylic acid

登记号

• CAS号: 24939-03-5
• MDL号: MFCD00131957
• PubChem SID: 180672995
• PubChem CID: 32744

理论计算性质

• Acid pKa: 1.3175144
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.9257581
• 摩尔折射率: 72.2047 cm^3
• 极化性: 27.752024 Å^3
• 极化表面积: 175.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%