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Substance Name: 7-Morpholinomethyltheophylline
RN: 5089-89-4
UNII: S1F9HMA2TP
InChIKey: HGLLQAPXHCAZBP-UHFFFAOYSA-N

Molecular Formula

  • C12-H17-N5-O3

Molecular Weight

  • 279.2983
 
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Names and Synonyms

Name of Substance

  • 2-(1,3-Dimethylxanthinyl-7-methyl)-4-methylmorpholine
  • 7-Morpholinomethyltheophylline

Synonyms

  • 1,3-Dimethyl-7-morpholinomethylxanthine
  • 7-Morpholinomethyltheophylline
  • EINECS 225-808-2
  • NSC 130842
  • UNII-S1F9HMA2TP
  • Xanturil

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(4-morpholinylmethyl)- (9CI)
  • 3,7-Dihydro-1,3-dimethyl-7-(morpholinomethyl)-1H-purine-2,6-dione
  • Theophylline, 7-(morpholinomethyl)- (8CI)

Registry Numbers

CAS Registry Number

  • 5089-89-4

FDA UNII

  • S1F9HMA2TP

System Generated Number

  • 0005089894

Structure Descriptors

InChI

1S/C12H17N5O3/c1-14-10-9(11(18)15(2)12(14)19)17(7-13-10)8-16-3-5-20-6-4-16/h7H,3-6,8H2,1-2H3

InChIKey

HGLLQAPXHCAZBP-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CN3CCOCC3

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 177 deg C   EXP
log P (octanol-water) -1.020 (none)   EST
Atmospheric OH Rate Constant 1.69E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.