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Substance Name: 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)
RN: 51920-68-4
InChIKey: JWOAHBGIMRMGOY-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H23-N7-O5

Molecular Weight

  • 477.4787
 
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Names and Synonyms

Synonyms

  • 7-(3-(N-Methylnicotinamidomethyl)-2-hydroxypropyl)theophylline nicotinate
  • BRN 1198171
  • Purineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-methylnicotinamidomethyl)-, nicotinate

Systematic Name

  • 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)

Registry Numbers

CAS Registry Number

  • 51920-68-4

System Generated Number

  • 0051920684

Structure Descriptors

InChI

1S/C23H23N7O5/c1-27(20(31)15-6-4-8-24-10-15)12-17(35-22(33)16-7-5-9-25-11-16)13-30-14-26-19-18(30)21(32)29(3)23(34)28(19)2/h4-11,14,17H,12-13H2,1-3H3

InChIKey

JWOAHBGIMRMGOY-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN(C)C(=O)c3cccnc3)OC(=O)c4cccnc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 460mg/kg (460mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 634, 1973.