Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66982
Common Name:	(-)-carbovir
Systematic Name:	2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one
Synonyms:	(1R-cis)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one; 2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol; CBV; carbovir [PubChem Synonyms]
Exact Mass:	247.1069 (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:	C11H13N5O2
InChIKey:	XSSYCIGJYCVRRK-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]1CO)n1cnc2c1nc(N)[nH]c2=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135433604
CHEBI ID:	421843

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	199.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.82 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.84
Molar Refractivity:	66.46
Fraction sp3 Carbons:	0.36
sp3 Carbons:	4

Human Pathway links:

REACTOME pathways containing this metabolite

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