{[(2R,3R,4S,5S)-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 1704
• 分子式: C10H14N5O8P
• 平均质量: 363.220621
• 单一同位素质量: 363.05799906
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
• InChIKey: WTIFIAZWCCBCGE-BZKDHIKHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5S)-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @guanosine-2'-monophosphate
• 别名: Guanosine-2'-Monophosphate

登记号

• PubChem SID: 160965161; 46506277
• PubChem CID: 46936264

理论计算性质

JChem

• Acid pKa: 0.6309953
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -5.378109
• LogD (pH = 7.4): -6.8182206
• Log P: -2.721966
• 摩尔折射率: 75.494 cm^3
• 极化性: 28.927118 Å^3
• 极化表面积: 201.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.95
• LOG S: -2.01
• 溶解度: 3.56e+00 g/l

详细说明

DrugBank - DB01937

Drug information: experimental