3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

• ChemBase编号: 34335
• 分子式: C4H4N6
• 平均质量: 136.11476
• 单一同位素质量: 136.04974416
• SMILES: n1cnc2[nH]nnc2c1N
• Canonical SMILES: Nc1ncnc2c1nn[nH]2
• InChI: InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
• InChIKey: HRYKDUPGBWLLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine; 1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
• IUPAC传统名: 8-azaadenine
• 别名: 6-氨基-8-氮杂嘌呤; 8-氮杂-6-氨基嘌呤; 8-氮杂腺嘌呤; 3H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-amine; 8-Azaadenine; 8-Aza-6-aminopurine; 6-Amino-8-azapurine; 8-AZAADENINE

登记号

• CAS号: 1123-54-2
• EC号: 214-375-5
• MDL号: MFCD00005697; MFCD00778514
• Beilstein号: 141551
• PubChem SID: 24891030; 160997642
• PubChem CID: 70746

理论计算性质

• Acid pKa: 7.6186466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58024544
• LogD (pH = 7.4): -0.7313798
• Log P: -0.531692
• 摩尔折射率: 37.3091 cm^3
• 极化性: 12.536933 Å^3
• 极化表面积: 93.37 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: >300 °C(lit.)

安全信息

• 保存条件: 2-8°C
• 保存注意事项: IRRITANT
• RTECS编号: XZ5680000
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99%; 97%; 99-100%
• Empirical Formula (Hill Notation): C4H4N6

详细说明

MP Biomedicals - 02100820

Crystalline
Purity: 99-100%

Sigma Aldrich - A5883

General description
Base pairs of azaadenine with thymine (and azaguanine with cytosine) are found by ab initio calculation to be up to 7 kcal/mol more stable than natural AT (and GC) base pairs.1

Sigma Aldrich - 855529

General description
Base pairs of azaadenine with thymine (and azaguanine with cytosine) are found by ab initio calculation to be up to 7 kcal/mol more stable than natural AT (and GC) base pairs.1