Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52407
Common Name:	7-cyano-7-deazaguanine
Systematic Name:	2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
RefMet Name:	7-Cyano-7-deazaguanine
Synonyms:	2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE; 7-CN-7-deazaG; 7-Cyano-7-carbaguanine; 7-Cyano-7-deazaguanine; preQ(0) [PubChem Synonyms]
Exact Mass:	175.0494 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H5N5O
InChIKey:	FMKSMYDYKXQYRV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolopyrimidines [C0001799]
ClassyFire subclass:	Pyrrolo[2,3-d]pyrimidines [C0004415]
ClassyFire direct parent:	Pyrrolo[2,3-d]pyrimidines [C0004415]
SMILES:	C(#N)c1c[nH]c2c1c(=O)[nH]c(N)n2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135446206
CHEBI ID:	45075
MetaCyc ID:	7-CYANO-7-DEAZAGUANINE
Marine Natural Products DB:	CMNPD25871

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y