Free Chemical Databases
-
[Synonyms]
NSC81483
[Structure]
[ Properties Computed from Structure]
Molecular Weight 324.44166 [g/mol] Molecular Formula C15H24N4O2S XLogP 3.2 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 7 Exact Mass 324.161997 MonoIsotopic Mass 324.161997 Topological Polar Surface Area 58.4 Heavy Atom Count 22 Formal Charge 0 Complexity 420 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 8-heptylsulfanyl-1,3,7-trimethylpurine-2,6-dione
Canonical SMILES: CCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI: InChI=1/C15H24N4O2S/c1-5-6-7-8-9-10-22-14-16-12-11(17(14)2)13(20)19(4)15
(21)18(12)3/h5-10H2,1-4H3
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