3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 2666
• 分子式: C10H13N2O11P
• 平均质量: 368.190781
• 单一同位素质量: 368.02569588
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)n1c(=O)[nH]c(=O)cc1C(=O)O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O
• InChI: InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7+,8+/m0/s1
• InChIKey: KYOBSHFOBAOFBF-ZAKLUEHWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: @orotidine-5'-monophosphate
• 别名: Orotidine-5'-Monophosphate

登记号

• PubChem SID: 46507709; 160966115
• PubChem CID: 46936537

理论计算性质

JChem

• Acid pKa: 1.2130129
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -7.9186134
• LogD (pH = 7.4): -9.835156
• Log P: -2.9111817
• 摩尔折射率: 70.7438 cm^3
• 极化性: 28.087341 Å^3
• 极化表面积: 203.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.67
• LOG S: -1.63
• 溶解度: 8.61e+00 g/l

详细说明

DrugBank - DB02957

Drug information: experimental