trilithium(1+) ion ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(sulfanylidene)phosphonite

• ChemBase编号: 155086
• 分子式: C10H12Li3N5O9P2S
• 平均质量: 461.065902
• 单一同位素质量: 461.0311099
• SMILES: [Li+].[Li+].[Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=S)([O-])[O-])O)O)N
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=S)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H15N5O9P2S.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27;;;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1
• InChIKey: CPKFUAYUUSSFFZ-MSQVLRTGSA-K

名称和登记号

名称

• IUPAC标准名: trilithium(1+) ion ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(sulfanylidene)phosphonite
• IUPAC传统名: trilithium(1+) ion {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(sulfanylidene)phosphonite
• 别名: ADP-β-S; Adenosine-5′-0-(2-thiodiphosphate) trilithium salt; Ado-5′-PP[S]; Adenosine 5′-[β-thio]diphosphate trilithium salt

登记号

• CAS号: 73536-95-5
• EC号: 277-530-6
• MDL号: MFCD00077314
• PubChem SID: 24891307; 162249224
• PubChem CID: 5310995

理论计算性质

• Acid pKa: 1.6133308
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -6.331504
• LogD (pH = 7.4): -7.353055
• Log P: -4.188117
• 摩尔折射率: 89.5672 cm^3
• 极化性: 36.592342 Å^3
• 极化表面积: 224.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-68/20/21/22
• 安全公开号: 36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H371
• GHS警示性声明: P260
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80% (HPLC); ≥85% (HPLC)
• 杂质: ~10% water
• Empirical Formula (Hill Notation): C10H12Li3N5O9P2S

详细说明

Sigma Aldrich - A8016

Biochem/physiol Actions
P2Y receptor agonist.
Other Notes
Non-hydrolyzable ADP analog
Substrates
Substrate and inhibitor for AMP dependent enzyme systems.
Application
Adenosine 5′-[β-thio]diphosphate is a substrate and inhibitor for AMP dependent enzyme systems. Adenosine 5′-[β-thio]diphosphate has been used to explore the myenteric control mechanisms of human esophageal motility and the effect of nitrergic and nonnitrergic neurotransmitters.

Sigma Aldrich - 01985

Other Notes
Substrate and inhibitor of ADP-dependent systems1