5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrate

• ChemBase编号: 121868
• 分子式: C6H12N4O3
• 平均质量: 188.18448
• 单一同位素质量: 188.09094026
• SMILES: n1(c(=O)n(c(=O)c(c1N)N)C)C.O
• Canonical SMILES: Nc1n(C)c(=O)n(c(=O)c1N)C.O
• InChI: InChI=1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12;/h7-8H2,1-2H3;1H2
• InChIKey: FNLDCZCNGSQKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrate
• IUPAC传统名: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione hydrate
• 别名: 5,6-二氨基-1,3-二甲基-2,4(1H,3H)-嘧啶二酮; 5,6-二氨基-1,3-二甲基脲嘧啶 水合物; 5,6-diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrate; 4,5-Diamino-1,3-dimethyl-2,6-dioxotetrahydropyrimidine; NSC 15493; 5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 5,6-Diamino-1,3-dimethyluracil hydrate

登记号

• CAS号: 5440-00-6
• EC号: 226-621-9
• MDL号: MFCD00149431
• Beilstein号: 157451
• PubChem SID: 24893488; 162216221
• PubChem CID: 12257483

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7935634
• LogD (pH = 7.4): -1.7931488
• Log P: -1.7931435
• 摩尔折射率: 52.3236 cm^3
• 极化性: 15.628333 Å^3
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 210-214 °C (dec.)(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: technical grade
• 成盐信息: H2O
• Empirical Formula (Hill Notation): C6H10N4O2 · xH2O

详细说明

Sigma Aldrich - D15901

包装
25 g in poly bottle
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands1
• Pyrimidinyl purinediones via cyclocondensation2
• Theophylline derivatives as adenosine receptor antagonists3
• Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors4
• Fused tricyclic xanthines5
• Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6