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6493-45-4 | 8-[(4-Pyridylmethyl)thio]-3,7-dihydro-1,3-dimethyl-6-thioxo-1H-purin-2-one
CAS No: 6493-45-4 Catalog No: AG00F3XU MDL No:
Product Description
Catalog Number:
AG00F3XU
Chemical Name:
8-[(4-Pyridylmethyl)thio]-3,7-dihydro-1,3-dimethyl-6-thioxo-1H-purin-2-one
CAS Number:
6493-45-4
Molecular Formula:
C13H13N5S2
Molecular Weight:
303.4058
IUPAC Name:
1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
InChI:
InChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
InChI Key:
HSSOACXLVAMCIS-UHFFFAOYSA-N
SMILES:
Cn1c2nc([nH]c2c(=S)n(c1=S)C)Cc1ccncc1
UNII:
PV0B8G6H7D
NSC Number:
98000
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.056g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.401g/mol
Monoisotopic Mass:
319.056g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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