Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42722
Common Name:	Alfuzosin
Systematic Name:	N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide
RefMet Name:	Alfuzosin
Synonyms:	[PubChem Synonyms]
Exact Mass:	389.2063 (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:	C19H27N5O4
InChIKey:	WNMJYKCGWZFFKR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinazolinamines [C0002314]
Massbank MS spectra:	View MS spectra
SMILES:	CN(CCCNC(=O)C1CCCO1)c1nc2cc(c(cc2c(N)n1)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2092
CHEBI ID:	51141
HMDB ID:	HMDB0014490
Chemspider ID:	2008
EPA CompTox DB:	DTXCID6028105
Plant Metabolite Hub(Pmhub):	MS000001382

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	352.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	2.49
Molar Refractivity:	108.91
Fraction sp3 Carbons:	0.53
sp3 Carbons:	10

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