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Chemical carcinogens in non-enzymatic cytosine deamination: 3-isocyanatoacrylonitrile.

Abstract：

:Uracil has long been known as the main product of nitrosative cytosine deamination in aqueous solution. Recent mechanistic studies of cytosinediazonium ion suggest that the cation formed by its dediazoniation can ring-open to N-protonated (Z,s-cis)-3-isocyanatoacrylonitrile 7. Stereochemical preferences are discussed of the 3-isocyanatoacrylonitriles (Z,s-cis)-10, (E,s-cis)-11, (Z,s-trans)-12, and (E,s-trans)-13. The electronic structures of 7 and 10-13 have been analyzed and a rationale is provided for the thermodynamic preference for (Z,s-cis)-10. It is shown that s-cis/s-trans-interconversion occurs via C-N rotation-inversion paths with barriers below 3 kcal mol(-1). The proton affinities of 3-isocyanatoacrylonitrile 10 and water are nearly identical and, thus, 3-isocyanatoacrylonitriles can and should be formed in aqueous media from 7 along with 3-aminoacrylonitriles 9. The results highlight the relevance of the chemistry of 3-isocyanatoacrylonitriles for the understanding of the chemical toxicology of nitrosation of the nucleobase cytosine.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Glaser R,Wu H,von Saint Paul F

doi

10.1007/s00894-005-0048-0

subject

Has Abstract

pub_date

2006-07-01 00:00:00

pages

731-7

issue

5

eissn

1610-2940

issn

0948-5023

journal_volume

12

pub_type

杂志文章

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