3-methyl-3H-purin-6-amine

• ChemBase编号: 3726
• 分子式: C6H7N5
• 平均质量: 149.15328
• 单一同位素质量: 149.07014525
• SMILES: Cn1cnc(N)c2ncnc12
• Canonical SMILES: Nc1ncn(c2c1ncn2)C
• InChI: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
• InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3H-purin-6-amine
• IUPAC传统名: 3-methyladenine
• 别名: 3-Methyladenine; 6-Amino-3-methylpurine; 3-Methyladenine; 3-MA; 3-Methyl-3H-purin-6-amine; 3-Methyl-6-aminopurine; 3-Methyladenine; N3-Methyladenine; NSC 66389; 3-Methyl Adenine; 3-Methyl-3H-purin-6-aMine

登记号

• CAS号: 5142-23-4
• EC号: 225-908-6
• MDL号: MFCD00010531
• Beilstein号: 146087
• PubChem SID: 160967164; 24846202; 46506534
• PubChem CID: 1673

理论计算性质

JChem

• Acid pKa: 17.300232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30869016
• LogD (pH = 7.4): -0.30735373
• Log P: -0.30733666
• 摩尔折射率: 41.496 cm^3
• 极化性: 15.105975 Å^3
• 极化表面积: 69.62 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: -1.14
• LOG S: -1.92
• 溶解度: 1.81e+00 g/l

分子性质

理化性质

• 熔点: ~300 °C (dec.)(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: AU6520000
• 德国WGK号: 3

药理学性质

• 作用靶点: PI3K

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%
• 级别: purum
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C6H7N5

详细说明

MP Biomedicals - 02155459

(6-Amino-3-methylpurine)

DrugBank - DB04104

Drug information: experimental

Toronto Research Chemicals - M275904

3-MA inhibits autophagy by blocking autophagosome formation via the inhibition of type III Phosphatidylinositol 3-kinases (PI-3K). For use as an autophagy inhibitor, 3-MA is typically used at a concentration of 5 mM.

参考文献

• Munafo, D., et al.: J. Cell Sci., 114, 3619 (2001)
• Aggarwal, B., et al.: Biochem. Pharmacol., 71, 1397 (2001)
• Hayat, M., et al.: Oncologist, 12, 20 (2001)
• Prasad, S., et al.: J. Biol. Chem., 286, 5546 (2001)