Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37717
Common Name:	5'-Phosphoribosyl-N-formylglycinamide
Systematic Name:	{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoacetamido)oxolan-2-yl]methoxy}phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.0515 (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:	C8H15N2O9P
InChIKey:	VDXLUNDMVKSKHO-XVFCMESISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Glycinamide ribonucleotides [C0001014]
ClassyFire subclass:	Glycinamide ribonucleotides [C0001014]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C(C(=O)N[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)NC=O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	250.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	176.72 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	9
logP:	-1.54
Molar Refractivity:	63.63
Fraction sp3 Carbons:	0.75
sp3 Carbons:	6

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