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682345-28-4 | 6H-Purine-6-thione, 9-cyclopropyl-1,9-dihydro-8-(3-methoxyphenyl)-
CAS No: 682345-28-4 Catalog No: AG005LOI MDL No:
Product Description
Catalog Number:
AG005LOI
Chemical Name:
6H-Purine-6-thione, 9-cyclopropyl-1,9-dihydro-8-(3-methoxyphenyl)-
CAS Number:
682345-28-4
Molecular Formula:
C15H14N4OS
Molecular Weight:
298.3629
IUPAC Name:
9-cyclopropyl-8-(3-methoxyphenyl)-3H-purine-6-thione
InChI:
InChI=1S/C15H14N4OS/c1-20-11-4-2-3-9(7-11)13-18-12-14(16-8-17-15(12)21)19(13)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3,(H,16,17,21)
InChI Key:
IKVGZTOOEHHBJQ-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)c1nc2c(n1C1CC1)nc[nH]c2=S
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.089g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.364g/mol
Monoisotopic Mass:
298.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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