Standard Compound Records

Database Entry: cq_00552

2D-Structure

3D-Structure

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Basic Information

Name:Barbiturate;Barbituric acid;Malonylurea
Synonyms:Barbiturate;Barbituric acid;Malonylurea;117491-80-2;118738-52-6;1194-23-6;154254-45-2;158217-19-7;160336-60-7;16564-27-5;2,4,6(1H,3H,5H)-Pyrimidinetrione;2,4,6-Pyrimidinetriol;2,4,6-Pyrimidinetrione;2,4,6-Trihydroxypyrimidine;2,4,6-Trioxohexahydropyrimidine;20964-57-2;223674-02-0;32267-40-6;42910-84-9;4390-16-3;51159-18-3;53853-41-1;6-Hydroxyuracil;63896-95-7;67-52-7;AI3-02724;BARBITURIC ACID;Barbituric acid (VAN) (8CI);EINECS 200-658-0;Hydrouracil, 6-hydroxy-;NSC 7889;Pyrimidinetriol;Pyrimidinetrione;Urea, N,N'-(1,3-dioxo-1,3-propanediyl)-;hexahydropyrimidine-2,4,6-trione;1,3-diazinane-2,4,6-trione
Molecular Weight:128.08616
Formula:C4H4N2O3
CAS:117491-80-2;118738-52-6;1194-23-6;154254-45-2;158217-19-7;160336-60-7;16564-27-5;20964-57-2;223674-02-0;32267-40-6;42910-84-9;4390-16-3;51159-18-3;53853-41-1;63896-95-7;67-52-7
Isomeric SMILES:C1C(=O)NC(=O)NC1=O
Canonical SMILES:C1C(=O)NC(=O)NC1=O
InChI:InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Experimental Water Solubility:0.019 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:17.68 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.47 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00813
PubChem SID:149122
PubChem CID:6211
ChemIDplus:000067527
CHEBI:29745
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00413 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O741277N_AN_AN_AN_A
2C41277,13,922166.5N_AN_A167.8
3C213812,11,3,41143.2N_AN_A40.0
4C411713,6,832166.5N_AN_A167.8
5O641187N_AN_AN_AN_A
6N8511,10,165N_AN_AN_AN_A
7C41068,5,944150.5N_AN_A151.7
8O531099N_AN_AN_AN_A
9N9512,10,255N_AN_AN_AN_A
10H3213N_AN_A3.07N_AN_AN_A
11H4213N_AN_A3.07N_AN_AN_A
12H118N_AN_A11.15N_AN_AN_A
13H219N_AN_A11.15N_AN_AN_A

Mass Spectra related

C12N14 Mass data:128.022192005
C13N14 Mass data:132.035611356
C12N15 Mass data:130.016261792
C13N15 Mass data:134.029681143

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 1 H1
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: