(5Z)-1-methyl-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: 209938
• 分子式: C12H17N3O8
• 平均质量: 331.27868
• 单一同位素质量: 331.10156452
• SMILES: N1(C(=O)NC(=O)/C(=C/N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)/C1=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N/C=C\1/C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C12H17N3O8/c1-15-10(20)4(9(19)14-12(15)22)2-13-6-8(18)7(17)5(3-16)23-11(6)21/h2,5-8,11,13,16-18,21H,3H2,1H3,(H,14,19,22)/b4-2-/t5-,6-,7-,8-,11-/m1/s1
• InChIKey: ULCSTDVDCYZFDI-PFRDROHPSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-methyl-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: (5Z)-1-methyl-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: 164265848
• PubChem CID: 16403035

理论计算性质

• Acid pKa: 8.06511
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.8062017
• LogD (pH = 7.4): -3.88898
• Log P: -3.8050344
• 摩尔折射率: 71.3213 cm^3
• 极化性: 28.376965 Å^3
• 极化表面积: 168.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds