[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

• ChemBase编号: 2626
• 分子式: C10H14N6O6S
• 平均质量: 346.31976
• 单一同位素质量: 346.0695532
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)COS(=O)(=O)N
• InChI: InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7+,10+/m0/s1
• InChIKey: GNZLUJQJDPRUTD-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• IUPAC传统名: [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• 别名: [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate

登记号

• PubChem SID: 46508884; 160966075
• PubChem CID: 46936528

理论计算性质

JChem

• Acid pKa: 11.299797
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -2.7566822
• LogD (pH = 7.4): -2.6131094
• Log P: -2.6108541
• 摩尔折射率: 74.7228 cm^3
• 极化性: 30.121145 Å^3
• 极化表面积: 188.7 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: -1.26
• LOG S: -1.77
• 溶解度: 5.93e+00 g/l

详细说明

DrugBank - DB02916

Drug information: experimental