(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase编号: 3217
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: OC[C@H]1CN(C[C@@H]1O)CC1=CN[C@@H]2[C@H]1N=CNC2=O
• Canonical SMILES: OC[C@H]1CN(C[C@@H]1O)CC1=CN[C@@H]2[C@H]1N=CNC2=O
• InChI: InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1
• InChIKey: WFVGWLHAOKEIOJ-VPOLOUISSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC传统名: (4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one
• 别名: 4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol

登记号

• PubChem SID: 46506720; 160966660
• PubChem CID: 46936714

理论计算性质

JChem

• Acid pKa: 13.057971
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.960299
• LogD (pH = 7.4): -3.7868404
• Log P: -2.8831162
• 摩尔折射率: 67.5817 cm^3
• 极化性: 26.322924 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.35
• LOG S: -1.75
• 溶解度: 4.78e+00 g/l

详细说明

DrugBank - DB03551

Drug information: experimental