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Substance Name: N(2)-(7,8,9,10-Tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)guanine
RN: 60872-70-0
InChIKey: HXNFUTRJOFCAIQ-ROIICUITSA-N

Note

  • The suspected major mutagenic adduct of benzo(a)pyrene.

Molecular Formula

  • C30-H27-N5-O8

Molecular Weight

  • 585.57
 
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Names and Synonyms

Name of Substance

  • N(2)-(7,8,9,10-Tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)guanine

Synonym

  • B(a)P-N(2)-Gua

Systematic Name

  • Guanosine, N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-, (7R-(7alpha,8beta,9beta,10alpha))-

Registry Numbers

CAS Registry Number

  • 60872-70-0

System Generated Number

  • 0060872700

Structure Descriptors

InChI

1S/C30H27N5O8/c36-9-16-23(38)26(41)29(43-16)35-10-31-21-27(35)33-30(34-28(21)42)32-20-19-14-7-6-12-3-1-2-11-4-5-13(18(14)17(11)12)8-15(19)22(37)25(40)24(20)39/h1-8,10,16,20,22-26,29,36-41H,9H2,(H2,32,33,34,42)/t16-,20+,22-,23-,24-,25+,26-,29-/m1/s1

InChIKey

HXNFUTRJOFCAIQ-ROIICUITSA-N

Smiles

O1[C@H]([C@@H]([C@@H]([C@H]1CO)O)O)n1c2c(nc1)c(nc([nH]2)N[C@@H]1[C@H]([C@H]([C@@H](c2c1c1c3c(c2)ccc2c3c(cc1)ccc2)O)O)O)=O