6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase编号: 180700
• 分子式: C9H13N3O7S
• 平均质量: 307.28042
• 单一同位素质量: 307.04742077
• SMILES: c1(c(=O)[nH]c(=O)[nH]n1)S[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Sc2n[nH]c(=O)[nH]c2=O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H13N3O7S/c13-1-2-3(14)4(15)5(16)8(19-2)20-7-6(17)10-9(18)12-11-7/h2-5,8,13-16H,1H2,(H2,10,12,17,18)/t2-,3-,4-,5-,8+/m1/s1
• InChIKey: IWWWLASAPGWFMZ-OVNPILHNSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC传统名: 6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-2,4-dihydro-1,2,4-triazine-3,5-dione

登记号

• PubChem SID: 164236610
• PubChem CID: 16395035

理论计算性质

• Acid pKa: 7.5515223
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.8673174
• LogD (pH = 7.4): -3.0851893
• Log P: -2.8636084
• 摩尔折射率: 63.9284 cm^3
• 极化性: 25.72906 Å^3
• 极化表面积: 160.71 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: Rare Derivatives of Natural Compounds