disodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

• ChemBase编号: 134199
• 分子式: C16H24N2Na2O16P2
• 平均质量: 608.292622
• 单一同位素质量: 608.03964452
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H26N2O16P2.2Na/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15;;/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25);;/q;2*+1/p-2/t7-,8+,9+,10+,11+,12-,13+,15+;;/m0../s1
• InChIKey: PPAHWQWZRRHSCD-QMMSDIQLSA-L

名称和登记号

名称

• IUPAC标准名: disodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate
• IUPAC传统名: disodium dTDP-glucose(2-)
• 别名: TDP-α-G; TDP-α-Glc; TDP-α-Glucose; dTDP-α-glc-Na2; Thymidine-5′-diphospho-α-D-glucose disodium salt; Thymidine-5′-diphospho-α-D-glucose disodium salt; Thymidine-5′-diphosphoglucose disodium salt

登记号

• CAS号: 148296-43-9
• MDL号: MFCD00038466
• Beilstein号: 7407536
• PubChem SID: 162228476; 24900423
• PubChem CID: 71308773

理论计算性质

• Acid pKa: 1.732605
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -8.117831
• LogD (pH = 7.4): -8.448297
• Log P: -3.7004194
• 摩尔折射率: 107.0588 cm^3
• 极化性: 45.070816 Å^3
• 极化表面积: 276.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

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: ≥92.0% (HPLC); ≥93%
• 杂质: ≤10% water
• 生物来源: synthetic
• Empirical Formula (Hill Notation): C16H24N2Na2O16P2