Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39053
Common Name:	2,5-Diaminopyrimidine nucleoside triphosphate
Systematic Name:	({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	513.0063 (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:	C9H18N5O14P3
InChIKey:	CRXOALRUOMUPMC-UMMCILCDSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Pentose phosphates [C0002259]
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](Nc2c(c(=O)[nH]c(N)n2)N)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398720
CHEBI ID:	929
HMDB ID:	HMDB0006821
KEGG ID:	C05923
Chemspider ID:	389683
Plant Metabolite Hub(Pmhub):	MS000018919

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	358.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	321.40 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	15
logP:	-0.01
Molar Refractivity:	99.83
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG 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