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

• ChemBase编号: 3377
• 分子式: C11H18N5O13P3
• 平均质量: 521.207603
• 单一同位素质量: 521.01139555
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: O[C@H]1[C@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
• InChIKey: PHBDHXOBFUBCJD-FCIPNVEPSA-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)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid
• IUPAC传统名: ({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methylphosphonic acid
• 别名: Phosphomethylphosphonic Acid-Guanylate Ester

登记号

• PubChem SID: 46508766; 160966818
• PubChem CID: 46936771

理论计算性质

JChem

• Acid pKa: 1.6460788
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -11.05267
• LogD (pH = 7.4): -11.520986
• Log P: -4.5320835
• 摩尔折射率: 99.5935 cm^3
• 极化性: 39.50041 Å^3
• 极化表面积: 285.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.04
• LOG S: -1.77
• 溶解度: 8.94e+00 g/l

详细说明

DrugBank - DB03725

Drug information: experimental