Basic information
- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(O)C(=O)NCCC(=O)NCCS- InChIKey
KDTSHFARGAKYJN-UHFFFAOYSA-N- Molecular formula
- C21H35N7O13P2S
- Average molar mass
- 687.6 g/mol
- Monoisotopic mass
- 687.14887937
Overview
dephospho coa has been reported in Homo sapiens with data available.
Names & identifiers
- Preferred name
- 3'-Dephosphocoenzyme A, Free acid
- IUPAC
- [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Names & synonyms
3'-Dephosphocoenzyme A, Free acid3?-Dephosphocoenzyme Aorb2817004SCHEMBL15362468DTXSID208632353'-Dephosphocoenzyme A, >=90% (HPLC)C300001[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphateArachidonoyl CoA lithium salt, cis,cis,cis,cis-5,8,11,14-Eicosatetraenoyl coenzyme A lithium salt
Database identifiers
- PubChem CID
- 642
- DTXSID
DTXSID20863235
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 301 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 16
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…