CAS 146445-70-7 manufacturers and suppliers on PharmaCompass

Chemistry

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Also known as:
Molecular Formula
C5H4N4O
Molecular Weight
136.11  g/mol
InChI Key
FDGQSTZJBFJUBT-UHFFFAOYSA-N

CAS 146445-70-7
1 2D Structure

CAS 146445-70-7

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 Weight 136.11 g/mol
Molecular Formula C5H4N4O
XLogP3-1.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass136.03851076 g/mol
Monoisotopic Mass136.03851076 g/mol
Topological Polar Surface Area70.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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