Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63208
Common Name:	Carbovir triphosphate
Systematic Name:	[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl tetrahydrogen triphosphate
Synonyms:	(-)-carbovir 5'-triphosphate; (-)-carbovir triphosphate; (1S-cis)-triphosphoric acid, P-((4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-cyclopenten-1-yl)methyl) ester; carbovir 5'-triphosphate [PubChem Synonyms]
Exact Mass:	487.0059 (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:	C11H16N5O11P3
InChIKey:	CQCAEOCIDCCJDQ-RQJHMYQMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Nucleoside and nucleotide analogues
ClassyFire subclass:	Nucleoside and nucleotide analogues
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1=C[C@@H](C[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135499583
CHEBI ID:	64174
HMDB ID:	HMDB0061723

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	337.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	249.41 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	14
logP:	1.87
Molar Refractivity:	98.64
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.