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Substance Name: 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 5-(1-hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-yl ester, trans-(+-)-
RN: 101691-39-8
InChIKey: GNNTZHHHCVKACU-QWHCGFSZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H26-N4-O5

Molecular Weight

  • 390.4374
 
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Names and Synonyms

Synonyms

  • CO/1488
  • Theophylline-7-acetic acid ester of d,l-trans-sobrerol

Systematic Name

  • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 5-(1-hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-yl ester, trans-(+-)-

Registry Numbers

CAS Registry Number

  • 101691-39-8

System Generated Number

  • 0101691398

Structure Descriptors

InChI

1S/C19H26N4O5/c1-11-6-7-12(19(2,3)27)8-13(11)28-14(24)9-23-10-20-16-15(23)17(25)22(5)18(26)21(16)4/h6,10,12-13,27H,7-9H2,1-5H3/t12-,13+/m0/s1

InChIKey

GNNTZHHHCVKACU-QWHCGFSZSA-N

Smiles

CC1=CC[C@@H](C[C@H]1OC(=O)Cn2cnc3c2c(=O)n(c(=O)n3C)C)C(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1900mg/kg (1900mg/kg)   European Patent Application. Vol. #157284,