2-amino-7-methyl-6,7-dihydro-1H-purin-6-one

• ChemBase编号: 152002
• 分子式: C6H7N5O
• 平均质量: 165.15268
• 单一同位素质量: 165.06505987
• SMILES: Cn1cnc2c1c(=O)[nH]c(n2)N
• Canonical SMILES: Nc1nc2ncn(c2c(=O)[nH]1)C
• InChI: InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
• InChIKey: FZWGECJQACGGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-methyl-6,7-dihydro-1H-purin-6-one
• IUPAC传统名: 7-methylguanine
• 别名: 2-氨基-6-羟基-7-甲基嘌呤; 表鸟嘌呤; 7-甲基鸟嘌呤; 2-Amino-6-hydroxy-7-methylpurine; Epiguanine; 7-Methylguanine; 2-Amino-7-methylhypoxanthine; N7-Methylguanine; NSC 193444; NSC 19647; 7-Methylguanine; 2-Amino-1,7-dihydro-7-methyl-6H-purin-6-one

登记号

• CAS号: 578-76-7
• EC号: 209-431-0
• MDL号: MFCD00038003
• Beilstein号: 174245
• PubChem SID: 162246148; 24885085
• PubChem CID: 11361

理论计算性质

• Acid pKa: 10.7261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8834597
• LogD (pH = 7.4): -0.8834546
• Log P: -0.88327366
• 摩尔折射率: 44.2312 cm^3
• 极化性: 14.8356695 Å^3
• 极化表面积: 85.3 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

• 溶解度: Methanol; Sodium Hydroxide (aq); Water

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

• 纯度: ≥98.0% (HPLC)
• 杂质: ≤1% guanine
• Empirical Formula (Hill Notation): C6H7N5O

详细说明

Sigma Aldrich - 67073

包装
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 67073.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M311790

Has binding affinity to guanine deaminase, an important metalloenzyme in purine catabolism. Found in urine of patients with malignant cancer.

参考文献

• Fernandez, J. et al.; Bioorg. Med. Chem.; 18, 6748 (2010)
• Li, H. et al.; J. Mass. Spectrom. 44, 641 (2009)