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114451-12-6 | Guanosine, 8-(6-chrysenylamino)-2'-deoxy-
CAS No: 114451-12-6 Catalog No: AG000EFL MDL No:
Product Description
Catalog Number:
AG000EFL
Chemical Name:
Guanosine, 8-(6-chrysenylamino)-2'-deoxy-
CAS Number:
114451-12-6
Molecular Formula:
C28H24N6O4
Molecular Weight:
508.5280
IUPAC Name:
2-amino-8-(chrysen-6-ylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
InChI:
InChI=1S/C28H24N6O4/c29-27-32-25-24(26(37)33-27)31-28(34(25)23-12-21(36)22(13-35)38-23)30-20-11-19-15-6-2-1-5-14(15)9-10-17(19)16-7-3-4-8-18(16)20/h1-11,21-23,35-36H,12-13H2,(H,30,31)(H3,29,32,33,37)/t21-,22+,23+/m0/s1
InChI Key:
HKIYNTJGYHYKDP-YTFSRNRJSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1c(Nc2cc3c(c4c2cccc4)ccc2c3cccc2)nc2c1nc(N)[nH]c2=O
Properties
Complexity:
935
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
508.186g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
508.538g/mol
Monoisotopic Mass:
508.186g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Inefficient nucleotide excision repair in human cell extracts of the N-(deoxyguanosin-8-yl)-6-aminochrysene and 5-(deoxyguanosin-N(2)-yl)-6-aminochrysene adducts derived from 6-nitrochrysene. | Chemical research in toxicology 20110114 |
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