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2093393-05-4 | TC13172
CAS No: 2093393-05-4 Catalog No: AG01FNFH MDL No:
Product Description
Catalog Number:
AG01FNFH
Chemical Name:
TC13172
CAS Number:
2093393-05-4
Molecular Formula:
C17H16N4O5S
Molecular Weight:
388.3977
IUPAC Name:
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
InChI:
InChI=1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3
InChI Key:
ZTQLCNOQWGSELY-UHFFFAOYSA-N
SMILES:
Oc1cccc(c1)C#CCn1c(=O)n(C)c(=O)c2c1nc(n2C)S(=O)(=O)C
Properties
Complexity:
795
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.084g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.398g/mol
Monoisotopic Mass:
388.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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