Basic information
- CAS
106867-29-2- Standard SMILES
Nc1nc(Br)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1- InChIKey
FLYRFEYNGPLUFC-JKUQZMGJSA-N- Molecular formula
- C10H15BrN5O12P3
- Average molar mass
- 570.08 g/mol
- Monoisotopic mass
- 568.91134
Names & identifiers
- Preferred name
- 2-Bromo-2'-deoxyadenosine triphosphate
- IUPAC
- [[(2R,3S,5S)-5-(6-amino-2-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- English name
- 2-bromo-2'-deoxyadenosine triphosphate
- Molecular formula
- C10H15BrN5O12P3
- Molecular weight
- 570.08
Names & synonyms
2-Bromo-datp2-Bromo-2'-deoxyadenosine triphosphate106867-29-2RefChem:85635[[(2R,3S,5S)-5-(6-amino-2-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateDTXSID00910155Adenosine, 5'-(tetrahydrogen triphosphate)- 2-bromo-2'-deoxy-2-Bromo-9-[2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-alpha-D-erythro-pentofuranosyl]-9H-purin-6-amine2-Bromo-9-[2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine2-BROMO-2'-DEOXYADENOSINE TRIPHOSPHONATE
Database identifiers
- CAS
106867-29-2- PubChem CID
- 129443
- DTXSID
DTXSID00910155
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 259 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 805
Physicochemical properties
- Boiling point
- 983 · 983.0±75.0 °C(Predicted)
- Density
- 2.74 · 2.74±0.1 g/cm3(Predicted)
- pka
- 0.97 · 0.97±0.50(Predicted)
Chemistry & industry
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
上海梅凯科技有限公司15300790979 18964014359 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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