2-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase编号: 1982
• 分子式: C11H15N5O4
• 平均质量: 281.2679
• 单一同位素质量: 281.11240399
• SMILES: Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6-,8-,9-/m0/s1
• InChIKey: KBIDJCVAURJXFG-VQVVZVRGSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]pyrrolo[3,2-d]pyrimidin-4-one
• 别名: Immucillin-G

登记号

• PubChem SID: 46507517; 160965437
• PubChem CID: 46936327; 70789217

理论计算性质

JChem

• Acid pKa: 7.479493
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.786207
• LogD (pH = 7.4): -4.1343284
• Log P: -3.7732463
• 摩尔折射率: 65.685 cm^3
• 极化性: 27.012018 Å^3
• 极化表面积: 157.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.88
• LOG S: -1.44
• 溶解度: 1.03e+01 g/l

详细说明

DrugBank - DB02230

Drug information: experimental