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Substance Name: 7H-Purin-6-amine, 7-benzo(a)pyren-6-yl-
RN: 139428-50-5
InChIKey: INOYRHNOOQSMLK-UHFFFAOYSA-N

Note

  • Found in urine of cigarette smokers and those exposed to coal smoke.

Molecular Formula

  • C25-H15-N5

Molecular Weight

  • 385.428
 
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Names and Synonyms

Synonym

  • 7-(Benzo(a)pyren-6-yl)adenine

Systematic Name

  • 7H-Purin-6-amine, 7-benzo(a)pyren-6-yl-

Registry Numbers

CAS Registry Number

  • 139428-50-5

System Generated Number

  • 0139428505

Structure Descriptors

InChI

1S/C25H15N5/c26-24-23-25(28-12-27-24)29-13-30(23)22-18-7-2-1-6-16(18)17-10-8-14-4-3-5-15-9-11-19(22)21(17)20(14)15/h1-13H,(H2,26,27,28)

InChIKey

INOYRHNOOQSMLK-UHFFFAOYSA-N

Smiles

n1(cnc2ncnc(c12)N)c1c2c(c3ccc4cccc5ccc1c3c45)cccc2