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7-(2,3-Dihydroxypropyl)theophylline

View entire compound with spectra: 1 NMR, 5 FTIR, 1 Raman, and 14 MS (GC)

7-(2,3-Dihydroxypropyl)theophylline
SpectraBase Compound ID LWEC9ecvoJC
InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Mol Weight 254.25 g/mol
Molecular Formula C10H14N4O4
Exact Mass 254.101505 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID zJTv5yS6nN
Name Dyphylline
Source of Sample Cayman Chemical Company
Catalog Number 17958
Lot Number 0469780-2
Accessory DurasamplIR II
Apodization Function Norton-Beer, medium
CAS Registry Number 479-18-5
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Formula C10H14N4O4
IUPAC Name 7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Instrument Name Bio-Rad FTS
SMILES OCC(C[n]1c2C(N(C(N(c2nc1)C)=O)C)=O)O
Source of Spectrum Forensic Spectral Research
Synonyms 7-(2,3-Dihydroxypropyl)theophylline; Dilor; Diprophylline; Lufylline; Neothyllin; NSC 14305; NSC 40844
Technique ATR-Neat