7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase编号: 3518
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: CSC[C@@H]1N[C@H]([C@H](O)[C@H]1O)c1c[nH]c2c(=O)[nH]cnc12
• Canonical SMILES: CSC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
• InChI: InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8-,10-,11-/m0/s1
• InChIKey: CEGIKIXYDFDYDN-SEZOGAINSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]pyrrolidin-2-yl]-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• 别名: (1s)-1-(0-Deazahypoxanthin-9-Yl)-1,4-Dideoxy-1,4-Imino-5-Methylthio-D-Ribitol; MT-ImmH; 5'-Methylthio-Immucillin-H; MT-Immucillin-H

登记号

• PubChem SID: 160966957; 46506174
• PubChem CID: 46936816; 46936817

理论计算性质

JChem

• Acid pKa: 10.037429
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.036745
• LogD (pH = 7.4): -2.3612478
• Log P: -1.3891912
• 摩尔折射率: 77.206 cm^3
• 极化性: 28.924774 Å^3
• 极化表面积: 109.74 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: -0.48
• LOG S: -2.08
• 溶解度: 2.76e+00 g/l

详细说明

DrugBank - DB03881

Drug information: experimental