{[(2S,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3036
• 分子式: C10H13BrN5O7P
• 平均质量: 426.117281
• 单一同位素质量: 424.97359641
• SMILES: Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O
• InChI: InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1
• InChIKey: DNPIJKNXFSPNNY-BZKDHIKHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 8-Bromo-Adenosine-5'-Monophosphate

登记号

• PubChem SID: 160966483; 46506327
• PubChem CID: 46936648

理论计算性质

JChem

• Acid pKa: 1.3506385
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.603713
• LogD (pH = 7.4): -4.6811476
• Log P: -3.7312248
• 摩尔折射率: 81.6933 cm^3
• 极化性: 32.28468 Å^3
• 极化表面积: 186.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.46
• LOG S: -2.12
• 溶解度: 3.26e+00 g/l

详细说明

DrugBank - DB03349

Drug information: experimental