Free Chemical Databases
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[Synonyms]
NSC22479
6936-55-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 163.1368 [g/mol] Molecular Formula C6H5N5O XLogP -1.2 H-Bond Donor 1 H-Bond Acceptor 5 Rotatable Bond Count 0 Exact Mass 163.04941 MonoIsotopic Mass 163.04941 Topological Polar Surface Area 84.5 Heavy Atom Count 12 Formal Charge 0 Complexity 228 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: 3-aminopteridin-4-one
Canonical SMILES: C1=CN=C2C(=N1)C(=O)N(C=N2)N
InChI: InChI=1/C6H5N5O/c7-11-3-10-5-4(6(11)12)8-1-2-9-5/h1-3H,7H2
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