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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Chemistry

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Also known as:

Molecular Formula

C₅H₄N₄O₂

Molecular Weight

152.11 g/mol

InChI Key

HXNFUBHNUDHIGC-UHFFFAOYSA-N

1 2D Structure

Oxypurinol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

2.1.2 InChI

InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

2.1.3 InChI Key

HXNFUBHNUDHIGC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C2C(=NC(=O)NC2=O)NN1

2.1.5 Isomeric SMILES

C1=C2C(=NC(=O)NC2=O)NN1

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₅H₄N₄O₂
Molecular Weight	152.11 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	152.03342538 g/mol
Monoisotopic Mass	152.03342538 g/mol
Topological Polar Surface Area	82.6 A^2
Heavy Atom Count	11
Formal Charge	0
Complexity	304
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