propionyl-CoA   Click here for help

GtoPdb Ligand ID: 5248

PDB Ligand
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 23
Hydrogen bond donors 9
Rotatable bonds 23
Topological polar surface area 418.36
Molecular weight 823.14
XLogP -5.82
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric SMILES CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChI Key QAQREVBBADEHPA-IEXPHMLFSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Database Links Click here for help
CAS Registry No. 317-66-8
ChEBI CHEBI:15539
GtoPdb PubChem SID 178101932
PubChem CID 92753
RCSB PDB Ligand 1VU
Search Google for chemical match using the InChIKey QAQREVBBADEHPA-IEXPHMLFSA-N
Search Google for chemicals with the same backbone QAQREVBBADEHPA
Search UniChem for chemical match using the InChIKey QAQREVBBADEHPA-IEXPHMLFSA-N
Search UniChem for chemicals with the same backbone QAQREVBBADEHPA
Wikipedia Propionyl-CoA