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3,7-Dimethyl-1-propyl-9H-purine-2,6,8-trione

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

3,7-Dimethyl-1-propyl-9H-purine-2,6,8-trione
SpectraBase Compound ID 1rom540HEA2
InChI InChI=1S/C10H14N4O3/c1-4-5-14-8(15)6-7(13(3)10(14)17)11-9(16)12(6)2/h4-5H2,1-3H3,(H,11,16)
InChIKey RIQBIWPSANGEGM-UHFFFAOYSA-N
Mol Weight 238.25 g/mol
Molecular Formula C10H14N4O3
Exact Mass 238.10659 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CXJs6K3Kn9p
Name 3,7-Dimethyl-1-propyl-9H-purine-2,6,8-trione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 238.106590324 u
Formula C10H14N4O3
InChI InChI=1S/C10H14N4O3/c1-4-5-14-8(15)6-7(13(3)10(14)17)11-9(16)12(6)2/h4-5H2,1-3H3,(H,11,16)
InChIKey RIQBIWPSANGEGM-UHFFFAOYSA-N
Molecular Weight 238.247 g/mol
SMILES C12=C(C(=O)N(C(N2C)=O)CCC)N(C)C(N1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954783