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Substance Name: 7-Theophyllineethanol, alpha-(N-ethylnicotinamidomethyl)-
RN: 69517-63-1
InChIKey: NQFXTVAOAPNOFU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H22-N6-O4

Molecular Weight

  • 386.4098
 
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Names and Synonyms

Synonyms

  • 5-26-14-00056 (Beilstein Handbook Reference)
  • 7-(3-(N-Ethylnicotinamidomethyl)-2-hydroxypropyl)theophylline
  • BRN 1187400
  • Purineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-ethylnicotinamidomethyl)-

Systematic Name

  • 7-Theophyllineethanol, alpha-(N-ethylnicotinamidomethyl)-

Registry Numbers

CAS Registry Number

  • 69517-63-1

System Generated Number

  • 0069517631

Structure Descriptors

InChI

1S/C18H22N6O4/c1-4-23(16(26)12-6-5-7-19-8-12)9-13(25)10-24-11-20-15-14(24)17(27)22(3)18(28)21(15)2/h5-8,11,13,25H,4,9-10H2,1-3H3

InChIKey

NQFXTVAOAPNOFU-UHFFFAOYSA-N

Smiles

CCN(CC(Cn1cnc2c1c(=O)n(c(=O)n2C)C)O)C(=O)c3cccnc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1100mg/kg (1100mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 634, 1973.