{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

• ChemBase编号: 108124
• 分子式: C9H13N3O8S
• 平均质量: 323.27982
• 单一同位素质量: 323.04233539
• SMILES: Nc1nc(=O)n(cc1)C1OC(COS(=O)(=O)O)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(nc1=O)N)COS(=O)(=O)O
• InChI: InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)
• InChIKey: GSRRMZKNGWBOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid
• IUPAC传统名: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonic acid
• 别名: CYTIDINE SULFATE

登记号

• PubChem SID: 162106110
• PubChem CID: 20511733

理论计算性质

• Acid pKa: -2.0077157
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -5.1188445
• LogD (pH = 7.4): -5.1189322
• Log P: -3.8192272
• 摩尔折射率: 64.5366 cm^3
• 极化性: 26.47196 Å^3
• 极化表面积: 171.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05206131

MP Biomedicals Rare Chemical collection