(2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide

• ChemBase编号: 3653
• 分子式: C13H19N7O5
• 平均质量: 353.33386
• 单一同位素质量: 353.14476674
• SMILES: N[C@H](CO)C(=O)N[C@H]1[C@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• Canonical SMILES: OC[C@H](C(=O)N[C@H]1[C@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N
• InChI: InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9-,13-/m1/s1
• InChIKey: ITDKSTILAWHDJI-IZIMKHQASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide
• IUPAC传统名: (2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide
• 别名: N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine

登记号

• PubChem SID: 46505162; 160967091
• PubChem CID: 46936864

理论计算性质

JChem

• Acid pKa: 12.170339
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -6.1962104
• LogD (pH = 7.4): -4.363327
• Log P: -3.7812746
• 摩尔折射率: 83.6942 cm^3
• 极化性: 32.84646 Å^3
• 极化表面积: 194.66 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: -1.93
• LOG S: -1.56
• 溶解度: 9.74e+00 g/l

详细说明

DrugBank - DB04024

Drug information: experimental