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

• ChemBase编号: 3005
• 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](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(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)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9+/m0/s1
• InChIKey: ZDPUTNZENXVHJC-FULWYAMNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 46508235; 160966452
• PubChem CID: 6602107

理论计算性质

JChem

• Acid pKa: 0.78331023
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -5.32221
• LogD (pH = 7.4): -6.6683035
• Log P: -2.7881546
• 摩尔折射率: 75.494 cm^3
• 极化性: 28.927122 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: -1.96
• LOG S: -2.01
• 溶解度: 3.51e+00 g/l

详细说明

DrugBank - DB03315

Drug information: experimental