flavin mononucleotide   

GtoPdb Ligand ID: 5185

Abbreviated name: FMN
Synonyms: riboflavin 5'-monophosphate | riboflavin 5'-phosphate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 217.9
Molecular weight 456.1
XLogP -0.65
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=c1[nH]c(=O)c2c(n1)n(CC(C(C(COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
Isomeric SMILES O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChI Key FVTCRASFADXXNN-SCRDCRAPSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
Synonyms
riboflavin 5'-monophosphate | riboflavin 5'-phosphate
Database Links
CAS Registry No. 146-17-8
ChEBI CHEBI:17621
ChEMBL Ligand CHEMBL1201794
DrugCentral Ligand 2374
GtoPdb PubChem SID 53801067
PubChem CID 643976
RCSB PDB Ligand FMN
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Wikipedia Flavin_mononucleotide