2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1)

C₄H₄N₂O₅CAS 2244-11-3160.09 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₄N₂O₅
Molar mass: 160.09 g/mol
Exact mass: 160.0120 Da
logP: -1.22Crippen estimate
Polar surface area: 130.8 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H332 Harmful if inhaled97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

2244-11-3

SMILES

O.O=C1N=C(O)C(=O)C(O)=N1

InChIKey

DSXMTJRUNLATRP-UHFFFAOYSA-N

InChI

InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2

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Names and synonyms

1 names

2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate

Work with 2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Alloxan50-71-5Anhydrous

Similar compounds

Violuric acid87-39-848 % similar Murexide3051-09-041 % similar Barbituric acid67-52-737 % similar Alloxantin76-24-434 % similar 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-533 % similar 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione511-67-133 % similar Ethanedioic acid hydrate (1:2)6153-56-633 % similar 4,5,6,7-Tetrahydro-1H-isoindole-1,3(2H)-dione4720-86-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Alloxan monohydrate3237-50-1

Elsewhere

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