Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42807
Common Name:	Prazosin
Systematic Name:	2-{4-[(furan-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
RefMet Name:	Prazosin
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.1594 (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:	C19H21N5O4
InChIKey:	IENZQIKPVFGBNW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	N-arylpiperazines [C0003359]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc2c(cc1OC)nc(nc2N)N1CCN(CC1)C(=O)c1ccco1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4893
CHEBI ID:	8364
HMDB ID:	HMDB0014600
KEGG ID:	C07368
Chemspider ID:	4724
EPA CompTox DB:	DTXCID0029008
Plant Metabolite Hub(Pmhub):	MS000001770

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	324.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.95 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	2.92
Molar Refractivity:	105.84
Fraction sp3 Carbons:	0.32
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