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

• ChemBase编号: 3743
• 分子式: C10H16N5O14P3
• 平均质量: 523.180423
• 单一同位素质量: 522.99066011
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)CO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1
• InChIKey: HEYSFDAMRDTCJM-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-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: Guanosine-3'-Monophosphate-5'-Diphosphate

登记号

• PubChem SID: 46507196; 160967181
• PubChem CID: 46936895

理论计算性质

JChem

• 极化性: 38.384308 Å^3
• 极化表面积: 294.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 0.699665
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -10.291517
• LogD (pH = 7.4): -12.2607765
• Log P: -3.3575835
• 摩尔折射率: 97.2398 cm^3

ALOGPS 2.1

• 溶解度: 9.10e+00 g/l
• Log P: -0.88
• LOG S: -1.76

详细说明

DrugBank - DB04121

Drug information: experimental