1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,7-dihydropurin-6-one

2.1.2 InChI

InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

2.1.3 InChI Key

FDGQSTZJBFJUBT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1)C(=O)N=CN2

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₅H₄N₄O
Molecular Weight	136.11 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	136.03851076 g/mol
Monoisotopic Mass	136.03851076 g/mol
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	190
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

CAS 146445-70-7