2'-Desoxyadenosin-5'-(tetrahydrogentriphosphat)
Datp
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Grundinformationen
- CAS
1927-31-7- Standard-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- Summenformel
- C10H16N5O12P3
- Durchschnittliche Molmasse
- 491,18 g/mol
- Monoisotopische Masse
- 491,00083084
Überblick
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-).
Namen und Bezeichner
- Bevorzugter Name
- Datp
- IUPAC
- [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- Lokaler Name
- 2'-Desoxyadenosin-5'-(tetrahydrogentriphosphat)
- Englischer Name
- 2'-Deoxyadenosine 5'-triphosphate
- Summenformel
- C10H16N5O12P3
- Molmasse
- 491.18
Namen und Synonyme
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
Weitere Namen anzeigen
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
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -4,4
- Polarare Oberfläche (TPSA)
- 259 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 769
Experimentelle und physikochemische Eigenschaften
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]+
Physikochemische Eigenschaften
- Siedepunkt
- 913.3 · 913.3±75.0 °C(Predicted)
- Dichte
- 2.51 · 2.51±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- pka
- 0.97 · 0.97±0.50(Predicted)
- Aggregatzustand
- Powder
- Farbe
- colorless
- PH
- 7 · 7
- Wasserlöslichkeit
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS ClassificationNot Classified
Gefahrenhinweise
Hazard Classes and CategoriesNot Classified
Toxikologische Informationen
Health EffectsChronically high levels of deoxyadenosine triphosphate are associated with Adenosine Deaminase Deficiency.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29349990
- RTECS-Nr.
- AU7358800
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
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)
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Anwendungen
Verwenden2'-Deoxyadenosine 5'-triphosphate is used as a substrate for DNA polymerases, reverse transcriptases.
Zugehörige Reaktionen
40
Notizen zur Verbindung
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