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

• ChemBase编号: 180995
• 分子式: C8H11N3O6S
• 平均质量: 277.25444
• 单一同位素质量: 277.03685609
• SMILES: c1(c(=O)[nH]c(=O)[nH]n1)S[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Sc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C8H11N3O6S/c12-1-2-3(13)4(14)7(17-2)18-6-5(15)9-8(16)11-10-6/h2-4,7,12-14H,1H2,(H2,9,11,15,16)/t2-,3-,4-,7+/m1/s1
• InChIKey: IUVZPLVNVWUJRV-GTBMBKLPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236905
• PubChem CID: 7067951

理论计算性质

• Acid pKa: 7.551523
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.2369823
• LogD (pH = 7.4): -2.4548533
• Log P: -2.2332735
• 摩尔折射率: 57.9659 cm^3
• 极化性: 23.214024 Å^3
• 极化表面积: 140.48 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: Rare Derivatives of Natural Compounds