Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62925
Common Name:	8-oxo-dGDP
Systematic Name:	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)
Synonyms:	2'-deoxy-8-oxo-guanosine-5'-diphosphate; 8-oxo-2'-deoxyguanosine-5'-diphosphate; 8-oxodeoxyguanosine diphosphate [PubChem Synonyms]
Exact Mass:	443.0243 (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:	C10H15N5O11P2
InChIKey:	LJMLTZSNWOCYNQ-VPENINKCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside diphosphates [C0002139]
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1c2c(c(=O)[nH]c(N)n2)[nH]c1=O)O
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	303.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	254.38 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	13
logP:	0.73
Molar Refractivity:	90.01
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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