Isobarbituric acid

CAT: 0926-FI24655-02Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FI24655-02Size:2 g

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CAS Number

496-76-4

Synonyms

2,4,5-Trihydroxypyrimidine; Dihydro-2,4,5 (3H) -pyrimidinetrione;5-Hydroxyuracil

MDL Number

MFCD00082987

Smiles

C1C (=O) C (=O) NC (=O) N1

Molecular Formula

C4H4N2O3

Molecular Weight

128.09 g/mol

Controlled

Chemical Information

Isobarbituric acid

used in treatment of colonic adenocarcinoma

CAS Number	496-76-4
PubChem CID	96994
IUPAC Name	1,3-diazinane-2,4,5-trione
Molecular Formula	C4H4N2O3
Molecular Weight	128.09
XLogP	-1.2
Topological Polar Surface Area	75.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	186

SMILES

C1C(=O)C(=O)NC(=O)N1

InChI

InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)

InChIKey

FQXOOGHQVPKHPG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 496-76-4

CID: 96994

Formula: C4H4N2O3

MW: 128.09

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	128.09
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	128.02219199
Monoisotopic Mass	128.02219199
Topological Polar Surface Area	75.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	186
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
Compound Is Canonicalized	Yes

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Isobarbituric acid

Chemical Information

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