disodium {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatomethyl)phosphonate

• ChemBase编号: 132897
• 分子式: C11H16N5Na2O12P3
• 平均质量: 549.171863
• 单一同位素质量: 548.98036943
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(CP(=O)(O)[O-])[O-])O)O)N.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C11H18N5O12P3.2Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21;;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1
• InChIKey: KZCUOVRMGTZINH-LYYWGVPGSA-L

名称和登记号

名称

• IUPAC标准名: disodium {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatomethyl)phosphonate
• IUPAC传统名: disodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatomethylphosphonate
• 别名: AMP-PCP disodium salt; Adenylylmethylenediphosphonate disodium salt; β,γ-Methyleneadenosine 5′-triphosphate disodium salt

登记号

• CAS号: 7414-56-4
• PubChem SID: 24897166; 162227174
• PubChem CID: 71308607

理论计算性质

• Acid pKa: 1.3762317
• 质子受体: 14
• 质子供体: 5
• LogD (pH = 5.5): -10.361671
• LogD (pH = 7.4): -10.709088
• Log P: -6.604389
• 摩尔折射率: 95.9246 cm^3
• 极化性: 39.389294 Å^3
• 极化表面积: 275.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25-36/37/38
• 安全公开号: 22-26-36-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - M7510

Physical form
hygroscopic solid
Biochem/physiol Actions
Selective P2X purinoceptor agonist that is more potent than ATP, but less potent than α, β-methylene-L-adenosine 5′-triphosphate.