Basic information
- CAS
81655-27-8- Standard SMILES
N#CCCOP(=O)(O)OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
JOYCYBBHTRKFTI-PAMZGVKKSA-N- Molecular formula
- C13H18N6O9P2S
- Average molar mass
- 496.33 g/mol
- Monoisotopic mass
- 496.03312134
Names & identifiers
- Preferred name
- beta-Cyanoethyl-adenosine 5'-(1-thiodiphosphate)
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate
- English name
- beta-cyanoethyl-adenosine 5'-(1-thiodiphosphate)
- Molecular formula
- C13H18N6O9P2S
- Molecular weight
- 496.33
Names & synonyms
Ceatdp81655-27-8beta-Cyanoethyl-ADP alpha-Sbeta-Cyanoethyl-adenosine 5'-(1-thiodiphosphate)Adenosine, 5'-P'-ester with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2) P-(2-cyanoethyl) esterRefChem:119243[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphateDTXSID2010021165'-O-[{[(2-Cyanoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adenosine9-{5-O-[{[(2-Cyanoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]pentofuranosyl}-9H-purin-6-amineAdenosine, 5'→P'-ester with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2) P-(2-cyanoethyl) ester (9CI)
Database identifiers
- CAS
81655-27-8- PubChem CID
- 196201
- DTXSID
DTXSID201002116
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 260 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 788
Physicochemical properties
- Boiling point
- 833.2 · 833.2±75.0 °C(Predicted)
- Density
- 2.09 · 2.09±0.1 g/cm3(Predicted)
- pka
- 0.96 · 0.96±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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