Free Chemical Databases
-
[Synonyms]
NCIOpen2_008546
NSC77350
[Structure]
[ Properties Computed from Structure]
Molecular Weight 324.44166 [g/mol] Molecular Formula C15H24N4O2S XLogP 3.5 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 8 Tautomer Count 3 Exact Mass 324.161997 MonoIsotopic Mass 324.161997 Topological Polar Surface Area 69.3 Heavy Atom Count 22 Formal Charge 0 Complexity 407 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: 1,3-dimethyl-8-octylsulfanyl-7H-purine-2,6-dione
Canonical SMILES: CCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI: InChI=1/C15H24N4O2S/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(21)19
(3)13(11)20/h4-10H2,1-3H3,(H,16,17)/f/h16H
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