1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 208000
• 分子式: C13H19N3O8
• 平均质量: 345.30526
• 单一同位素质量: 345.11721458
• SMILES: N1(C(=O)N(C(=O)C(=CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)C1=O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C13H19N3O8/c1-15-10(20)5(11(21)16(2)13(15)23)3-14-7-9(19)8(18)6(4-17)24-12(7)22/h3,6-9,12,14,17-19,22H,4H2,1-2H3/t6-,7-,8-,9-,12-/m1/s1
• InChIKey: KMBFZFSAECWXAX-ZTVJRRTOSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164263910
• PubChem CID: 16402024

理论计算性质

• Acid pKa: 11.7081585
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.581359
• LogD (pH = 7.4): -3.58138
• Log P: -3.5813584
• 摩尔折射率: 76.218 cm^3
• 极化性: 30.179058 Å^3
• 极化表面积: 159.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds