Datp (HCID 15993)｜化工社

概要

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-).

名称と識別子

優先名称: Datp
IUPAC: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
現地名: 2'-デオキシアデノシン5'-三りん酸
英語名: 2'-Deoxyadenosine 5'-triphosphate
分子式: C10H16N5O12P3
分子量: 491.18

名称と別名

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

名称をさらに表示

2'-デオキシアデノシン5'-トリホスファート2'-デオキシATP2'-デオキシ-ATPデオキシ-ATP2'-デオキシアデノシン5'-三りん酸2'-デオキシアデノシン-5'-三りん酸2'-デオキシアデノシン-5'-三りん酸 TRISODIUM SALT2′-デオキシアデノシン 5′-三リン酸ナトリウム塩溶液2′-デオキシアデノシン5′-トリホスファート2′-デオキシATP2′-デオキシ-ATP2′-デオキシアデノシン-5′-三りん酸2′-デオキシアデノシン5′-三りん酸({[({[(2R,3S,5R)-5-(6-アミノ-9H-プリン-9-イル)-3-ヒドロキシオキソラン-2-イル]メトキシ}(ヒドロキシ)ホスホリル)オキシ](ヒドロキシ)ホスホリル}オキシ)ホスホン酸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

データベース識別子

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

物性

構造計算による物性

XLogP: -4.4
極性表面積: 259 Å²
水素結合供与体数: 6
水素結合受容体数: 16
回転可能結合数: 8
重原子数: 30
形式電荷: 0
複雑度: 769

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 3 件

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]+

物理化学的性質

沸点: 913.3 · 913.3±75.0 °C(Predicted)
比重(密度): 2.51 · 2.51±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 0.97 · 0.97±0.50(Predicted)
外見: 粉
色: 無色
PH: 7 · 7
水溶解度: 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 データベース: 1927 · 1927-31-7(CAS DataBase Reference)

化学的性質

化学的特性White amorphous powder

安全と法規制

GHS分類

GHS ClassificationNot Classified

危険有害性情報

Hazard Classes and CategoriesNot Classified

毒性情報

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

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

安全データ

wgk: 3
rtecs: AU7358800
hs_code: 29349990
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

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)