[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino](2S)-pyrrolidin-2-ylmethanone

• ChemBase编号: 2242
• 分子式: C15H21N7O7S
• 平均质量: 443.43494
• 单一同位素质量: 443.12231705
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1
• InChIKey: LKVJEMXWEODCAY-WTOVGXSXSA-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]methoxy}sulfonyl)amino](2S)-pyrrolidin-2-ylmethanone
• IUPAC传统名: ({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)(2S)-pyrrolidin-2-ylmethanone
• 别名: '5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine

登记号

• PubChem SID: 160965695; 46506105
• PubChem CID: 46936411

理论计算性质

JChem

• Acid pKa: 2.4327567
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -3.7275498
• LogD (pH = 7.4): -3.5815547
• Log P: -3.5858808
• 摩尔折射率: 99.7093 cm^3
• 极化性: 40.171387 Å^3
• 极化表面积: 203.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.54
• LOG S: -2.04
• 溶解度: 4.09e+00 g/l

详细说明

DrugBank - DB02510

Drug information: experimental