tetralithium(1+) ion {[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]amino}phosphonate

• ChemBase编号: 103287
• 分子式: C10H13Li4N6O12P3
• 平均质量: 529.928503
• 单一同位素质量: 530.04444798
• SMILES: [Li+].[Li+].[Li+].[Li+].Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])[O-])C(O)C1O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(NP(=O)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1ncnc2N.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H17N6O12P3.4Li/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21;;;;/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23);;;;/q;4*+1/p-4
• InChIKey: FDBDJIGGLGUOPP-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: tetralithium(1+) ion {[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]amino}phosphonate
• IUPAC传统名: tetraLithoTab ({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)aminophosphonate
• 别名: AMP-PNP; Adenylyl imidodiphosphate tetralithium salt; β,β-Imidoadenosine 5'-triphosphate tetralithium salt; 5'-ADENYLYL-β,γ-IMIDODIPHOSPHATE

登记号

• CAS号: 72957-42-7
• EC号: 277-127-5
• PubChem SID: 162090573
• PubChem CID: 44134521

理论计算性质

• Acid pKa: -7.0347695
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): -10.606115
• LogD (pH = 7.4): -12.588192
• Log P: -7.64975
• 摩尔折射率: 93.2773 cm^3
• 极化性: 38.54618 Å^3
• 极化表面积: 293.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Desiccate, Avoid excess heat
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 危险公开号: R:14/15-34
• 安全公开号: S:8-45

详细说明

MP Biomedicals - 02151202

Tetralithium Salt Purified by HPLC