4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoic acid

• ChemBase编号: 170403
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: c1(nc(nc2c1nc(c(n2)O)CN(c1ccc(cc1)C(=O)O)C)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)nc(c(n2)CN(c1ccc(cc1)C(=O)O)C)O
• InChI: InChI=1S/C15H15N7O3/c1-22(8-4-2-7(3-5-8)14(24)25)6-9-13(23)20-12-10(18-9)11(16)19-15(17)21-12/h2-5H,6H2,1H3,(H,24,25)(H5,16,17,19,20,21,23)
• InChIKey: VHQQBESFTXCNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoic acid
• IUPAC传统名: 4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoic acid
• 别名: 4-Amino-4-deoxy-7-hydroxy-N10-methylpteroic Acid; 4-[[(2,4-Diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl]methylamino]benzoic Acid; 7-Hydroxy DAMPA

登记号

• CAS号: 34698-85-6
• PubChem SID: 164226313
• PubChem CID: 29981388

理论计算性质

• Acid pKa: 4.707906
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.32146358
• LogD (pH = 7.4): -1.4721018
• Log P: 1.1784282
• 摩尔折射率: 93.4174 cm^3
• 极化性: 33.3059 Å^3
• 极化表面积: 164.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Basic Aqueous Solution
• 外观: Yellow Solid
• 熔点: >320°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H931500

A metabolite of DAMPA.

参考文献

• Bleyer, W., et al.: Cancer, 41, 36 ( 1978), Abelson, H., et al.: J. Clin. Oncol., 1, 208 (1983)
• Fabre, G., et al.: Biochem. Pharmacol., 35, 1325 (1983)
• Widemann, B., et al.: Clin. Chem., 45, 223 (1983)