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

• ChemBase编号: 128745
• 分子式: C10H13N2O11P
• 平均质量: 368.190781
• 单一同位素质量: 368.02569588
• SMILES: c1c(n(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)O)O)O)C(=O)O
• Canonical SMILES: OC1C(O)C(OC1n1c(=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)
• InChIKey: KYOBSHFOBAOFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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'-phosphate
• 别名: Orotidylic acid; OMP; Orotidine 5'-monophosphate

登记号

• CAS号: 2149-82-8
• PubChem SID: 162223051
• PubChem CID: 968
• 医学主题词(MeSH): Orotidine+5'-monophosphate
• 维基百科标题: Orotidine_5'-monophosphate

理论计算性质

• 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