2,4-Diketo-10-phenethyl-benzo[g]pteridine-7-carboxylic acid methyl ester

SpectraBase Compound ID	1XNXmp8m3NX
InChI	InChI=1S/C20H16N4O4/c1-28-19(26)13-7-8-15-14(11-13)21-16-17(22-20(27)23-18(16)25)24(15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,23,25,27)
InChIKey	XGLMATYPMARGIM-UHFFFAOYSA-N Google Search
Mol Weight	376.37 g/mol
Molecular Formula	C20H16N4O4
Exact Mass	376.117155 g/mol

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SpectraBase Spectrum ID	4zBX5bWgSjO
Name	2,4-Diketo-10-phenethyl-benzo[G]pteridine-7-carboxylic acid methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	376.117155007 u
Formula	C20H16N4O4
InChI	InChI=1S/C20H16N4O4/c1-28-19(26)13-7-8-15-14(11-13)21-16-17(22-20(27)23-18(16)25)24(15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,23,25,27)
InChIKey	XGLMATYPMARGIM-UHFFFAOYSA-N
Molecular Weight	376.372 g/mol
SMILES	C=12C(=NC3=C(N2CCC=2C=CC=CC2)C=CC(C(=O)OC)=C3)C(=O)NC(N1)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.903884