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

• ChemBase编号: 2510
• 分子式: C11H13N3O5
• 平均质量: 267.23802
• 单一同位素质量: 267.08552053
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1c[nH]c2c(=O)[nH]cnc12
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
• InChI: InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1
• InChIKey: WKDMPDYUJKSXBW-RAWIJENESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[3,2-d]pyrimidin-4-one
• 别名: 9-Deazainosine

登记号

• CAS号: 89458-19-5
• PubChem SID: 46507972; 160965960
• PubChem CID: 46936494; 57484536

理论计算性质

JChem

• Acid pKa: 7.9484105
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.7596712
• LogD (pH = 7.4): -2.8122792
• Log P: -2.75886
• 摩尔折射率: 59.8304 cm^3
• 极化性: 25.069244 Å^3
• 极化表面积: 128.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.46
• LOG S: -1.12
• 溶解度: 2.05e+01 g/l

详细说明

DrugBank - DB02796

Drug information: experimental