disodium hydrate {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

• ChemBase编号: 137984
• 分子式: C9H16N3Na2O15P3
• 平均质量: 545.135263
• 单一同位素质量: 544.95896528
• SMILES: c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N.O.[Na+].[Na+]
• InChI: InChI=1S/C9H16N3O14P3.2Na.H2O/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);;;1H2/q;2*+1;/p-2/t4-,6-,7-,8-;;;/m1.../s1
• InChIKey: IJMSOWKYYIROGP-LLWADOMFSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrate {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
• IUPAC传统名: disodium hydrate [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
• 别名: 5-CTP-Na2; CTP; Cytidine 5′-triphosphate disodium salt hydrate

登记号

• CAS号: 652154-13-7
• MDL号: MFCD00150809
• Beilstein号: 3582735
• PubChem SID: 162232243; 24858304; 24888315
• PubChem CID: 16211931

理论计算性质

• 极化性: 35.437332 Å^3
• 极化表面积: 273.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 0.9455692
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -10.441421
• LogD (pH = 7.4): -11.174953
• Log P: -4.10738
• 摩尔折射率: 84.9201 cm^3

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear, colorless
• 闪点: 113 °C; 235.4 °F

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90.0% (HPLC)
• 杂质: ≤12% water; ≤4% solvents of crystallization
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C9H14N3Na2O14P3 · xH2O

详细说明

Sigma Aldrich - 30320

包装
100, 500 mg in poly bottle
Application
Cytidine 5γ-triphosphate (CTP) is used to synthesize RNA by various RNA polymerases. Cytidine 5γ-triphosphate (CTP) is a substrate for CMP-neuNAc synthetase(s) which produce CMP-neuNAc used in sialylation reactions. As a substrate of CTP:phosphocholine cytidylyltransferase(s) (CT), CTP supports the formation of phosphatidylcholine via the formation of CDP-choline.