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Substance Name: 2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-1-methyl-2,6-dioxo-3-(phenylmethyl)-1H-purin-8-yl)phenyl)-, (E)-
RN: 106465-57-0
InChIKey: IVZGNEYSRNZBTA-FMIVXFBMSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H18-N4-O4

Molecular Weight

  • 402.4082
 
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Names and Synonyms

Synonym

  • (E)-4-(3-Benzyl-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-9H-purin-8-yl)cinnamic acid

Systematic Name

  • 2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-1-methyl-2,6-dioxo-3-(phenylmethyl)-1H-purin-8-yl)phenyl)-, (E)-

Registry Numbers

CAS Registry Number

  • 106465-57-0

System Generated Number

  • 0106465570

Structure Descriptors

InChI

1S/C22H18N4O4/c1-25-21(29)18-20(26(22(25)30)13-15-5-3-2-4-6-15)24-19(23-18)16-10-7-14(8-11-16)9-12-17(27)28/h2-12H,13H2,1H3,(H,23,24)(H,27,28)/b12-9+

InChIKey

IVZGNEYSRNZBTA-FMIVXFBMSA-N

Smiles

Cn1c(=O)c2c(nc([nH]2)c3ccc(cc3)/C=C/C(=O)O)n(c1=O)Cc4ccccc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #5015647,