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7145-52-0 | 1,3-dimethyl-8-(thiophen-2-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione
CAS No: 7145-52-0 Catalog No: AG005HSH MDL No:
Product Description
Catalog Number:
AG005HSH
Chemical Name:
1,3-dimethyl-8-(thiophen-2-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione
CAS Number:
7145-52-0
Molecular Formula:
C12H12N4O2S
Molecular Weight:
276.3143
IUPAC Name:
1,3-dimethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
InChI:
InChI=1S/C12H12N4O2S/c1-15-10-9(11(17)16(2)12(15)18)13-8(14-10)6-7-4-3-5-19-7/h3-5H,6H2,1-2H3,(H,13,14)
InChI Key:
NUMLXNCZORXRJO-UHFFFAOYSA-N
SMILES:
Cn1c2nc([nH]c2c(=O)n(c1=O)C)Cc1cccs1
NSC Number:
74355
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.314g/mol
Monoisotopic Mass:
276.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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