1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

2.1.2 InChI

InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H

2.1.3 InChI Key

GCXWWLLWAMSGEL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84650-00-0

2. Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic Acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

3. Coffee, Coffea Arabica, Ext.

2.3 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₈N₆O₇
Molecular Weight	524.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	524.20194725 g/mol
Monoisotopic Mass	524.20194725 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	594
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

Coffee Extract

Coffee extract

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