{[(2R,3S,4R,5R)-5-(6-amino-8-azido-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 106071
• 分子式: C10H14N8O10P2
• 平均质量: 468.213282
• 单一同位素质量: 468.03081195
• SMILES: Nc1ncnc2c1nc(N=[N+]=[N-])n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)COP(=O)(O)O)ncnc2N
• InChI: InChI=1S/C10H14N8O10P2/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-5(19)6(28-30(23,24)25)3(27-9)1-26-29(20,21)22/h2-3,5-6,9,19H,1H2,(H2,11,13,14)(H2,20,21,22)(H2,23,24,25)/t3-,5-,6-,9-/m1/s1
• InChIKey: WKDATDVMHNDLJY-UUOKFMHZSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-5-(6-amino-8-azido-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxyphosphonic acid
• 别名: 8-N₃ pAp; 8-AZIDOADENOSINE 3,5'-BIPHOSPHATE TRIETHYLAMMONIUM SALT

登记号

• PubChem SID: 162105364
• PubChem CID: 54435034

理论计算性质

• Acid pKa: 0.7043348
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -6.352251
• LogD (pH = 7.4): -8.717028
• Log P: -3.4049609
• 摩尔折射率: 94.7023 cm^3
• 极化性: 36.128136 Å^3
• 极化表面积: 262.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02198909

Triethylammonium salt solution in absolute methanol. Contains 2', 5' isomer.
λ_max =281 at pH 7.0, ε13300