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

• ChemBase编号: 4167
• 分子式: C12H19N6O6P
• 平均质量: 374.289621
• 单一同位素质量: 374.11036899
• SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O
• InChI: InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
• InChIKey: BFPIKGKMRKBBBF-GRIPGOBMSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3S,4R,5R)-3-amino-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3S,4R,5R)-3-amino-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

登记号

• PubChem SID: 46506306; 160967599
• PubChem CID: 451597

理论计算性质

JChem

• Acid pKa: 1.2384937
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -2.5727425
• LogD (pH = 7.4): -3.5286179
• Log P: -2.614535
• 摩尔折射率: 85.4542 cm^3
• 极化性: 33.512947 Å^3
• 极化表面积: 169.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.44
• LOG S: -2.12
• 溶解度: 2.83e+00 g/l

详细说明

DrugBank - DB04602

Drug information: experimental