Standard Compound Records

Database Entry: cq_01867

2D-Structure

3D-Structure

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Basic Information

Name:5-Hydroxymethyluracil
Synonyms:5-Hydroxymethyluracil;2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-;2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-, hemihydrate;4-Methyl-5-oxyuracil;4433-40-3;5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione;5-(Hydroxymethyl)uracil;5-Oxymethyluracil;AI3-62720;EINECS 224-636-5;NSC 20901;Thymine, alpha-hydroxy-;Uracil, 5-(hydroxymethyl)-;5-methylol-1H-pyrimidine-2,4-quinone;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione;HMDB00469;;5-(Hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione;a-Hydroxythymine
Molecular Weight:142.11274
Formula:C5H6N2O3
CAS:4433-40-3
Isomeric SMILES:C1=C(C(=O)NC(=O)N1)CO
Canonical SMILES:C1=C(C(=O)NC(=O)N1)CO
InChI:InChI=1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
Experimental Water Solubility:44 mg/mL [HMP experimental]
Predicted Water Solubility:14.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.30 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03088
PubChem SID:655214
PubChem CID:78168
ChemIDplus:004433403
CHEBI:16964
HMDB:|HMDB00469|
PDB Component ID:|HMU|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00454 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00469||

HMDB_EXPERIMENTAL_HSQC: HMDB00469||

HMDB_PREDICTED_HNMR: HMDB00469 ||

HMDB_PREDICTED_CNMR: HMDB00469 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131215,10,411139.5N_AN_AN_A
2C2161515,9,5,62261.2N_AN_AN_A
3C4151413,16,1433113.5N_AN_AN_A
4C4141315,11,844163.5N_AN_AN_A
5C4121110,11,755150.5N_AN_AN_A
6N10913,12,266N_AN_AN_AN_A
7N111014,12,377N_AN_AN_AN_A
8O9816,188N_AN_AN_AN_A
9O871499N_AN_AN_AN_A
10O76121010N_AN_AN_AN_A
11H5516N_AN_A4.2N_AN_AN_A
12H6516N_AN_A4.2N_AN_AN_A
13H4413N_AN_A7.78N_AN_AN_A
14H2210N_AN_A11.15N_AN_AN_A
15H3311N_AN_A11.1N_AN_AN_A
16H119N_AN_A5.56N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00469||

C12N14 Mass data:142.037842069
C13N14 Mass data:147.054616258
C12N15 Mass data:144.031911856
C13N15 Mass data:149.048686045

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 G3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: