{[(2S,3R,4R,5R)-3,4-dihydroxy-5-[6-(phosphonooxy)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3182
• 分子式: C10H14N4O11P2
• 平均质量: 428.185882
• 单一同位素质量: 428.01343055
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2OP(=O)(O)O)COP(=O)(O)O
• InChI: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1
• InChIKey: RXRZOKQPANIEDW-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-[6-(phosphonooxy)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-[6-(phosphonooxy)purin-9-yl]oxolan-2-yl]methoxyphosphonic acid
• 别名: 6-O-Phosphoryl Inosine Monophosphate

登记号

• PubChem SID: 160966626; 46506764
• PubChem CID: 46936701

理论计算性质

JChem

• Acid pKa: 0.9112612
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -7.1972537
• LogD (pH = 7.4): -9.235695
• Log P: -3.6497495
• 摩尔折射率: 82.2219 cm^3
• 极化性: 33.247494 Å^3
• 极化表面积: 226.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.62
• LOG S: -2.1
• 溶解度: 3.37e+00 g/l

详细说明

DrugBank - DB03510

Drug information: experimental