Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	143574
Common Name:	6-(6-Aminopurin-9-Yl)-2-Hydroxy-2-Oxo-4A,6,7,7A-Tetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinin-7-Ol
Systematic Name:	6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.0525 (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:	C10H12N5O6P
InChIKey:	IVOMOUWHDPKRLL-UHFFFAOYSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Cyclic purine nucleotides [C0001491]
ClassyFire direct parent:	3',5'-cyclic purine nucleotides [C0001502]
Massbank MS spectra:	View MS spectra
SMILES:	C1C2C(C(C(n3cnc4c(N)ncnc34)O2)O)OP(=O)(O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	274
CHEMBL ID:	CHEMBL9871
Plant Metabolite Hub(Pmhub):	MS000007085

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	227.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.05 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	11
logP:	0.5
Molar Refractivity:	72.19
Fraction sp3 Carbons:	0.5
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