2'-デオキシアデノシン5'-三りん酸
Datp
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基本情報
- CAS
1927-31-7- 標準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- 分子式
- C10H16N5O12P3
- 平均分子量
- 491.18 g/mol
- 単同位体質量
- 491.00083084
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'-DATP
物性
構造計算による物性補完中
- XLogP
- -4.4
- 極性表面積
- 259 Ų
- 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
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]+
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
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
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)
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
応用分野
使用2'-Deoxyadenosine 5'-triphosphate is used as a substrate for DNA polymerases, reverse transcriptases.
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