6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one amine

• ChemBase编号: 107071
• 分子式: C4H7N5O2S
• 平均质量: 189.19568
• 单一同位素质量: 189.03204549
• SMILES: N.Nc1c(N=O)c(=O)[nH]c(=S)[nH]1
• Canonical SMILES: O=Nc1c(N)[nH]c(=S)[nH]c1=O.N
• InChI: InChI=1S/C4H4N4O2S.H3N/c5-2-1(8-10)3(9)7-4(11)6-2;/h(H4,5,6,7,9,11);1H3
• InChIKey: CABNQNSAWNPRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one amine
• IUPAC传统名: 6-amino-5-nitroso-2-sulfanylidene-1,3-dihydropyrimidin-4-one amine
• 别名: 4-AMINO-6-HYDROXY-2-MERCAPTO-5-NITROSO-PYRIMIDINE,AMMONIUM SALT

登记号

• CAS号: 5451-33-2
• PubChem SID: 162094266
• PubChem CID: 3005859

理论计算性质

• Acid pKa: 7.433585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7710593
• LogD (pH = 7.4): -1.0460695
• Log P: -0.7660613
• 摩尔折射率: 50.4419 cm^3
• 极化性: 15.221744 Å^3
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05202441

MP Biomedicals Rare Chemical collection