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Datp

HCID 15993
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
1927-31-7
표준 SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey
SUYVUBYJARFZHO-RRKCRQDMSA-N
분자식
C10H16N5O12P3
평균 분자량
491.18 g/mol
단동위원소 질량
491.00083084

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 물성보충 중

XLogP
-4.4
극성 표면적
259 Ų
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 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

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

202 Ų [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

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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)

용도 및 제조

UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.

응용 분야

용도2'-Deoxyadenosine 5'-triphosphate is used as a substrate for DNA polymerases, reverse transcriptases.

관련 반응

40건
반응 기록 만들기
HRID 4253 반응식
HRID 4253생성물로uspto-grants-1988_02
HRID 36958 반응식
HRID 36958반응물로uspto-grants-1995_05
HRID 353408 반응식
HRID 353408반응물로uspto-grants-2004_06
HRID 353414 반응식
HRID 353414반응물로uspto-grants-2004_06
HRID 353508 반응식
HRID 353508반응물로uspto-grants-2004_06
HRID 365237 반응식
HRID 365237반응물로uspto-grants-2000_10
HRID 482378 반응식
HRID 482378반응물로uspto-grants-1998_08
HRID 506426 반응식
HRID 506426생성물로uspto-grants-2010_08
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