1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase编号: 1644
• 分子式: C4H3N5O2
• 平均质量: 153.09892
• 单一同位素质量: 153.02867436
• SMILES: O=c1[nH]c(=O)c2[nH]nnc2[nH]1
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)nn[nH]2
• InChI: InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
• InChIKey: KVGVQTOQSNJTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione; [1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC传统名: 8-azaxanthine; [1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
• 别名: 8-AZAXARTHINE; 8-Azaxanthine

登记号

• CAS号: 1468-26-4
• PubChem SID: 160965101; 46508460
• PubChem CID: 17750983; 15113

理论计算性质

JChem

• Acid pKa: 1.0498701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.438793
• LogD (pH = 7.4): -2.6183066
• Log P: -2.1850963
• 摩尔折射率: 43.8747 cm^3
• 极化性: 12.224595 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.28
• LOG S: -1.62
• 溶解度: 3.64e+00 g/l

详细说明

MP Biomedicals - 05207103

MP Biomedicals Rare Chemical collection

DrugBank - DB01875

Drug information: experimental