2'-脱氧腺苷 5'-三磷酸酯 (HCID 15993)

概述

DATP is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a 2'-deoxyadenosine 5'-phosphate and a purine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dATP(3-).

名称与标识

首选名称: Datp
IUPAC: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
中文名: 2'-脱氧腺苷 5'-三磷酸酯
英文名: 2'-Deoxyadenosine 5'-triphosphate
分子式: C10H16N5O12P3
分子量: 491.18

名称与别名

dATP1927-31-72'-deoxyadenosine 5'-triphosphateDeoxyadenosine triphosphatedeoxy-ATP2'-deoxyadenosine triphosphateDeoxyadenosine 5'-triphosphate2'-Datp2'-Deoxy-ATPK8KCC8SH6N[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateCHEBI:16284

展开更多名称

脱氧腺苷三磷酸三钠盐脱氧腺苷三磷酸三钠盐固体2'-脱氧酰苷5'-三磷酸2'-脱氧腺苷三磷酸三钠盐2'-脱氧腺苷三磷酸二钠盐DATP 100 MM溶液DATP溶液(100 MM)2'-脱氧腺苷-5'-三磷酸100MM 脱氧腺苷三磷酸溶液2'-脱氧腺嘌呤-5'-三磷酸2'-Deoxyadenosine-5'-Triphosphate, Sodium Salt2’-datp5'-DATPDATP, LI2'-dATP·2NadATP SodiumDATP LI-SALTdATP.Free acid

deoxyadenosine-triphosphateDTXSID10895848({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic aciddATP cpd(((((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)phosphonic acid(((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate

数据库标识

CAS: 1927-31-7、67460-17-7
PubChem CID: 15993
DTXSID: DTXSID10895848
ChEMBL: CHEMBL335538
ChEBI: CHEBI:16284
UNII: K8KCC8SH6N
EC Number: 217-662-3
Nikkaji: J90.479A

性质

结构计算性质

XLogP: -4.4
极性表面积: 259 Å²
氢键供体: 6
氢键受体: 16
可旋转键: 8
重原子: 30
形式电荷: 0
复杂度: 769

实验与物化性质

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 3 条

183.78 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

185.9 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

202 Å² [M+Na]+

物理化学性质

沸点: 913.3 · 913.3±75.0 °C(Predicted)
密度: 2.51 · 2.51±0.1 g/cm3(Predicted)
储存条件: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
形态: Powder
酸度系数(pKa): 0.97 · 0.97±0.50(Predicted)
颜色: colorless
PH值: 7 · 7
水溶解性: 50 mg/mL · ≥ 50mg/mL in Water
InChIKey: VBEYWLZRUINVRS-KGXNBXOZSA-M
SMILES: C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@@H](N2C3C(=C(N=CN=3)N)N=C2)C[C@@H]1O
CAS 数据库: 1927 · 1927-31-7(CAS DataBase Reference)

安全与法规

GHS分类

GHS ClassificationNot Classified

危害信息

Hazard Classes and CategoriesNot Classified

毒理信息

Health EffectsChronically high levels of deoxyadenosine triphosphate are associated with Adenosine Deaminase Deficiency.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全数据

wgk: 3
RTECS号: AU7358800
存储类别: 10 - Combustible liquids
海关编码: 29349990

化学与工业

药理信息

Metabolism/Metabolites · 1 条

Metabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Demethylation and glucuronidation may also occur. Oxidation of organophosphorus pesticides may result in moderately toxic products. In general, phosphorothioates are not directly toxic but require oxidative metabolism to the proximal toxin. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of organophosphate exposure.

Tissue LocationsErythrocyte

Cellular LocationsMitochondria

Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)