Datp (HCID 15993)｜Huagongshe

개요

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-).

이름 및 식별자

우선 이름: Datp
IUPAC: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
영어명: 2'-Deoxyadenosine 5'-triphosphate
분자식: C10H16N5O12P3
분자량: 491.18

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -4.4
극성 표면적: 259 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 16
회전 가능 결합 수: 8
무거운 원자 수: 30
형식 전하: 0
복잡도: 769

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 3건

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]+

물리화학적 성질

끓는 점: 913.3 · 913.3±75.0 °C(Predicted)
밀도: 2.51 · 2.51±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 0.97 · 0.97±0.50(Predicted)
물리적 상태: 가루
색상: 무색의
수소이온지수(pH): 7 · 7
수용성: 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

화학적 성질

White amorphous powder

안전 및 규제

GHS 분류

GHS ClassificationNot Classified

유해성 정보

Hazard Classes and CategoriesNot Classified

독성 정보

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

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

안전 데이터

wgk: 3
rtecs: AU7358800
HS 번호: 29349990
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

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)