Standard Compound Records

Database Entry: cq_00303

2D-Structure

3D-Structure

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Basic Information

Name:5,6-Dihydrouracil;2,4(1H,3H)-Pyrimidinedione, dihydro-;Dihydrouracile;Dihydrouracil;5,6-Dihydro-2,4-dihydroxypyrimidine;Hydrouracil
Synonyms:5,6-Dihydrouracil;2,4(1H,3H)-Pyrimidinedione, dihydro-;Dihydrouracile;Dihydrouracil;5,6-Dihydro-2,4-dihydroxypyrimidine;Hydrouracil;504-07-4;AI3-50443;EINECS 207-982-1;Hydrouracil (8CI);NSC 11867;hexahydropyrimidine-2,4-quinone;1,3-diazinane-2,4-dione;hexahydropyrimidine-2,4-dione;HMDB00076;;5,6-Dihydro-2,4(1H,3H)-pyrimidinedione;Dihydro-2,4(1H,3H)-pyrimidinedione;Dihydro-pyrimidine-2,4-dione;DI-H-uracil;4,5-dihydrouracil
Molecular Weight:114.10264
Formula:C4H6N2O2
CAS:504-07-4
Isomeric SMILES:C1CNC(=O)NC1=O
Canonical SMILES:C1CNC(=O)NC1=O
InChI:InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
Experimental Water Solubility:
Predicted Water Solubility:26.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.27 [Predicted by ALOGPS]; -1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00429
PubChem SID:210281
PubChem CID:649
ChemIDplus:000504074
CHEBI:15901
HMDB:|HMDB00076|
PDB Component ID:|DUC|
MetaCyc ID:|DI-H-URACIL||A-24-DIOXOTETRAHYDROPYRIMIDINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00313 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00076||

HMDB_EXPERIMENTAL_HSQC: HMDB00076||

HMDB_PREDICTED_HNMR: HMDB00076 ||

HMDB_PREDICTED_CNMR: HMDB00076 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N9712,11,166N_AN_AN_AN_A
2C412109,14,833173.0N_AN_AN_A
3C41199,10,744153.5N_AN_AN_A
4C2141212,13,5,61133.5N_AN_AN_A
5O861277N_AN_AN_AN_A
6N10811,13,255N_AN_AN_AN_A
7O751188N_AN_AN_AN_A
8C2131114,10,3,42230.1N_AN_AN_A
9H5414N_AN_A2.44N_AN_AN_A
10H6414N_AN_A2.44N_AN_AN_A
11H3313N_AN_A3.44N_AN_AN_A
12H4313N_AN_A3.44N_AN_AN_A
13H119N_AN_A11.15N_AN_AN_A
14H2210N_AN_A6.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00076||

C12N14 Mass data:114.042927447
C13N14 Mass data:118.056346798
C12N15 Mass data:116.036997234
C13N15 Mass data:120.050416585

Miscellanea

Order_Status:DONE
Organism:atc; ath; atu; bcl; bja; bme; bms; bur; cel; cne; cps; ctc; daga; dame; dbmo; dcbr; dcin; dcnb; ddi; ddpo; dfru; dkwa; dme; dtni; eath; ebna; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; hma; hsa; map; mlo; mma; mmu; pae; pfl; fo; reu; rno; rsp; sco; sil; sma; sme; aav; aha; art; bam; bch; bcn; bta; bxe; dre; eci; eco; emte; esja; espu; fal; jan; ko; mes; msm; mta; nca; osa; pde; pen; pfo; pol; ptr; rde; reh; ret; rle; rme; rxy; sit; ssc; sus; xla; aper56636; bbro518; bfra295405; bhal86665; bjap224911; bpar519; bpse28450; bsui204722; bthe226186; caulo; ctet212717; gkau235909; gvio251221; hmar272569; human; mace188937; mbar269797; mlot381; nfar247156; paer287; psp117; reut264198; rsph272943; save227882; selo269084; smel382; spne1313; spom246200; stok111955; telo197221; acr; amt; ani; bbt; bmf; bov; bra; bvi; cba; cbe; cbf; cbh; cbo; cdf; cfa; ckl; drm; dsy; gga; kra; lre; oan; pap; pau; pna; ppf; ppu; rsh; rsq; sen; smd; spu; syr; syx; tet; tme; vei
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_02304|
Comments: