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Substance Name: 7-(7,8,9-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)-pyren-10-yl)guanine
RN: 66421-14-5
InChIKey: OKBCWCVUBZATIB-UHFFFAOYSA-N

Note

  • Benzopyrene metabolite found in urine of rats treated with 7-BPDE.

Molecular Formula

  • C25-H19-N5-O4

Molecular Weight

  • 453.456
 
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Names and Synonyms

Name of Substance

  • 7-(7,8,9-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)-pyren-10-yl)guanine

Synonym

  • 7-Bpde-gua

Systematic Name

  • 6H-Purin-6-one, 2-amino-1,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyran-10-yl)-

Registry Numbers

CAS Registry Number

  • 66421-14-5

System Generated Number

  • 0066421145

Structure Descriptors

InChI

1S/C25H19N5O4/c26-25-28-23-19(24(34)29-25)30(9-27-23)18-17-13-7-6-11-3-1-2-10-4-5-12(16(13)15(10)11)8-14(17)20(31)22(33)21(18)32/h1-9,18,20-22,31-33H,(H3,26,28,29,34)

InChIKey

OKBCWCVUBZATIB-UHFFFAOYSA-N

Smiles

c12c3c4c(cc2[C@@H]([C@@H]([C@@H]([C@@H]1n1cnc2c1c(nc([nH]2)N)=O)O)O)O)ccc1cccc(c41)cc3