[(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate

• ChemBase编号: 192700
• 分子式: C17H19N5O7
• 平均质量: 405.36206
• 单一同位素质量: 405.12844797
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)c2ccccc2)O)O)c(=O)nc(cn1)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1cnn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC(=O)c1ccccc1
• InChI: InChI=1S/C17H19N5O7/c18-11(23)6-19-12-7-20-22(17(27)21-12)15-14(25)13(24)10(29-15)8-28-16(26)9-4-2-1-3-5-9/h1-5,7,10,13-15,24-25H,6,8H2,(H2,18,23)(H,19,21,27)/t10-,13-,14-,15-/m1/s1
• InChIKey: MCSXIDYLWUHXSZ-JUDXGUMMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate

登记号

• PubChem SID: 164248610
• PubChem CID: 14550535

理论计算性质

• Acid pKa: 12.522674
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.3303522
• LogD (pH = 7.4): -1.3303343
• Log P: -1.3303307
• 摩尔折射率: 95.1008 cm^3
• 极化性: 37.08346 Å^3
• 极化表面积: 176.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds