({[({[(2S,3R,4R,5R)-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: 2169
• 分子式: C9H16N3O14P3
• 平均质量: 483.156323
• 单一同位素质量: 482.9845121
• SMILES: Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)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)/t4-,6-,7+,8+/m0/s1
• InChIKey: PCDQPRRSZKQHHS-ZAKLUEHWSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,3R,4R,5R)-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-5'-triphosphate
• 别名: Cytidine-5'-Triphosphate

登记号

• CAS号: 65-47-4
• PubChem SID: 46507556; 160965623
• PubChem CID: 6602106

理论计算性质

JChem

• Acid pKa: 1.1409613
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -10.4569
• LogD (pH = 7.4): -11.185112
• Log P: -4.3161836
• 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

ALOGPS 2.1

• Log P: -0.34
• LOG S: -1.64
• 溶解度: 1.12e+01 g/l

详细说明

DrugBank - DB02431

• Drug Groups: experimental
• Description: Cytidine 5'-(tetrahydrogen triphosphate). A cytosine nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]