2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl}amino)acetamide

• ChemBase编号: 192260
• 分子式: C10H15N5O6
• 平均质量: 301.256
• 单一同位素质量: 301.10223323
• SMILES: n1(C2C(C(C(O2)CO)O)O)c(=O)nc(cn1)NCC(=O)N
• Canonical SMILES: OCC1OC(C(C1O)O)n1ncc(nc1=O)NCC(=O)N
• InChI: InChI=1S/C10H15N5O6/c11-5(17)1-12-6-2-13-15(10(20)14-6)9-8(19)7(18)4(3-16)21-9/h2,4,7-9,16,18-19H,1,3H2,(H2,11,17)(H,12,14,20)
• InChIKey: ONRDINHQRIKCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl}amino)acetamide
• IUPAC传统名: 2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl}amino)acetamide

登记号

• PubChem SID: 164248170
• PubChem CID: 403972

理论计算性质

• Acid pKa: 12.519474
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.8256521
• LogD (pH = 7.4): -3.8256342
• Log P: -3.8256307
• 摩尔折射率: 65.2788 cm^3
• 极化性: 25.668682 Å^3
• 极化表面积: 170.07 Å^2
• 可自由旋转的化学键: 5
• 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