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Purine
SpectraBase Compound ID H97uewxwp4t
InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N
Mol Weight 120.11 g/mol
Molecular Formula C5H4N4
Exact Mass 120.043596 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Bp4osldEKuk
Name Purine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 120-73-0
ChEBI ID 17258
Comments 100 mM purine - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C5 H4 N4
IUPAC Name 7H-purine
InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N
PubChem Compound ID 1044
SMILES C1=C2C(=NC=N1)N=CN2
Source File Reference bmse000454