trisodium (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl (phosphonatooxy)phosphonate

• ChemBase编号: 153305
• 分子式: C10H12N5Na3O8P2
• 平均质量: 461.147812
• 单一同位素质量: 460.98541847
• SMILES: C[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2N)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: C[C@H]1O[C@H](C[C@@H]1OP(=O)(OP(=O)([O-])[O-])[O-])n1cnc2c1ncnc2N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H15N5O8P2.3Na/c1-5-6(22-25(19,20)23-24(16,17)18)2-7(21-5)15-4-14-8-9(11)12-3-13-10(8)15;;;/h3-7H,2H2,1H3,(H,19,20)(H2,11,12,13)(H2,16,17,18);;;/q;3*+1/p-3/t5-,6+,7-;;;/m1.../s1
• InChIKey: DIRFRXIQHKVAEX-RRQIASHOSA-K

名称和登记号

名称

• IUPAC标准名: trisodium (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl (phosphonatooxy)phosphonate
• IUPAC传统名: trisodium (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl phosphonatooxyphosphonate
• 别名: 2′,5′-Dideoxy-3′-ADP; 2′,5′-dd-3′-ADP; 2′,5′-Dideoxyadenosine 3′-diphosphate trisodium salt

登记号

• MDL号: MFCD11044461
• PubChem SID: 24893301; 162247444
• PubChem CID: 16219203

理论计算性质

• Acid pKa: 1.7613425
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -5.1975346
• LogD (pH = 7.4): -5.7245727
• Log P: -3.0420845
• 摩尔折射率: 78.5219 cm^3
• 极化性: 32.045715 Å^3
• 极化表面积: 200.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble
• 外观: off-white

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C10H12Na3N5O8P2

详细说明

Sigma Aldrich - D0814

Application
Potent inhibitor of adenylyl cyclase. Not cell-permeable. Precursor to 2′,5′-Dideoxyadenosine 3′-triphosphate (Prod. No. D0939). IC50 = 100 nM in detergent-dispersed rat brain preparation.