Basic information
- CAS
4460-95-1- Standard SMILES
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
JUPAQFRKPHPXLD-TZIIWEFPSA-N- Molecular formula
- C37H64N7O17P3S
- Average molar mass
- 1,003.9 g/mol
- Monoisotopic mass
- 1,003.32922577
Overview
See also: (2E)-hexadecenoyl-CoA (annotation moved to); (E)-hexadec-2-enoyl-CoA (annotation moved to).
Names & identifiers
- Preferred name
- S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadec-2-enethioate
- IUPAC
- S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadec-2-enethioate
Names & synonyms
4460-95-1S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadec-2-enethioateCTK4I8335DTXSID70331510S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} hexadec-2-enethioate
Database identifiers
- CAS
4460-95-1- PubChem CID
- 440613
- DTXSID
DTXSID70331510
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 33
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…