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

• ChemBase编号: 1612
• 分子式: C10H16N5O13P3
• 平均质量: 507.181023
• 单一同位素质量: 506.99574549
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1
• InChIKey: GBBWIZKLHXYJOA-PERBPWGJSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(6-amino-9H-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-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: 3'-Phosphate-Adenosine-5'-Diphosphate

登记号

• PubChem SID: 46509162; 160965069
• PubChem CID: 46936234

理论计算性质

JChem

• Acid pKa: 0.8041604
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -9.750108
• LogD (pH = 7.4): -11.646054
• Log P: -6.2340255
• 摩尔折射率: 95.8143 cm^3
• 极化性: 38.49302 Å^3
• 极化表面积: 279.13 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: -1.08
• LOG S: -2.04
• 溶解度: 4.61e+00 g/l

详细说明

DrugBank - DB01842

Drug information: experimental