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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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AilAmVsIzZg
Name 1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
Alternate Name(s) Theophylline, 7-(2,3-dihydroxypropyl)- (1,2-Dihydroxy-3-propyl)thiophyllin 1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine 7-(.beta.,.gamma.-Dihydroxypropyl)theophylline 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione 7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine 7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione 7-(2,3-Dihydroxypropyl)theophylline 7-(2,3-Dioxypropyl)theophylline 7-(beta,gamma-dihydroxypropyl)theophylline 7-glyceryl-1,3-dimethyl-xanthine 7-[2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione AFI-Phyllin Aristophyllin Asthmolysin Astmamasit Astrophyllin Circain Circair Cor-Theophylline Coronal Coronarin Corphyllin Dihydroxypropyl theophylline Dihydroxypropyl theopylin Dihydroxypropyl theopylin (german) DILOR Dilor G Diphyllin Diphylline Diprofilina Diprofillin Diprofillina Diprofilline Diprophyllin Diprophylline Diprophyllinum Dipropylline Droxine Dyflex Dyphylline Glyfyllin Glyphyllin Glyphylline Glyphyllinum Hidroxiteofillina Hiphyllin Hyphylline Iphyllin Isophyllen Liactemin Lufyllin Neo-Vasophylline Neophyl Neophyllin Neophyllin M Neophylline Neostenovasan Neothylline Neothylline-gg Neotilina Neufil Neutrafil Neutrafillina Neutraphyllin Neutraphylline Neutroxantina Propyphyllin Protheophylline Purifilin Silbephyllin Silbephylline Solufilin Solufyllin Soluphyllin Synthophylline Tefilan Teofen Tesfen THEAL Theal ampules Thefylan BRN 0284563 EINECS 207-526-1 HSDB 3322 NSC 14305
CAS Registry Number 479-18-5
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Formula C10H14N4O4
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
Molecular Weight 254.246 g/mol
SMILES OC(CO)C[n]1c2c(N(C)C(=O)N(C2=O)C)nc1
SPLASH splash10-007o-4930000000-a5a8dd8d036c2fd435b4
Wiley ID 1508030