Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63207
Common Name:	Carbovir diphosphate
Systematic Name:	[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl trihydrogen diphosphate
Synonyms:	(-)-carbovir 5'-diphosphate; (-)-carbovir diphosphate; carbovir 5'-diphosphate [PubChem Synonyms]
Exact Mass:	407.0396 (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:	C11H15N5O8P2
InChIKey:	LBDJPXUIKREEKI-RQJHMYQMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Nucleoside and nucleotide analogues [C0003737]
ClassyFire subclass:	Nucleoside and nucleotide analogues [C0003737]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1=C[C@@H](C[C@@H]1COP(=O)(O)OP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=O
Studies:	-

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PubChem CID:	135564825
CHEBI ID:	64172

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