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

• ChemBase编号: 125917
• 分子式: C9H16N3O14P3
• 平均质量: 483.156323
• 单一同位素质量: 482.9845121
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)
• InChIKey: PCDQPRRSZKQHHS-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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: cytidine triphosphate
• 别名: Ara-CTP, Cytarabine triphosphate; Cytosine arabinoside triphosphate; Arabinofuranosylcytosine triphosphate

登记号

• CAS号: 13191-15-6
• PubChem SID: 162220261
• PubChem CID: 593; 25774
• 医学主题词(MeSH): Arabinofuranosylcytosine+triphosphate
• 维基百科标题: Arabinofuranosylcytosine_triphosphate

理论计算性质

• Acid pKa: 0.9112816
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -10.441448
• LogD (pH = 7.4): -11.174954
• Log P: -3.9292023
• 摩尔折射率: 87.1635 cm^3
• 极化性: 35.677567 Å^3
• 极化表面积: 268.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false