disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methyl phosphate

• ChemBase编号: 127153
• 分子式: C10H11N4Na2O8P
• 平均质量: 392.169641
• 单一同位素质量: 392.01098852
• SMILES: [Na+].[Na+].[O-]P(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=O)[C@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]cnc2=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H13N4O8P.2Na/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;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
• InChIKey: AANLCWYVVNBGEE-IDIVVRGQSA-L

名称和登记号

名称

• IUPAC标准名: disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
• IUPAC传统名: disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
• 别名: Disodium 5'-inosinate; Sodium 5'-inosinate; Disodium inosine 5'-monophosphate; Inosine 5'-(disodium phosphate); Sodium inosinate; Disodium inosinate

登记号

• CAS号: 4691-65-0
• PubChem SID: 162221475
• PubChem CID: 20819
• Chemspider ID: 19594
• 维基百科标题: Disodium_inosinate

理论计算性质

• Acid pKa: 1.2115183
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -4.541765
• LogD (pH = 7.4): -6.1460047
• Log P: -3.5082984
• 摩尔折射率: 69.5279 cm^3
• 极化性: 27.692635 Å^3
• 极化表面积: 181.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true