Standard Compound Records

Database Entry: cq_17404

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylxanthine
Synonyms:3-Methylxanthine;2,6-Dihydroxy-3-methylpurine;3-Methyl Xanthine;3-Methyl-3,9-dihydro-purine-2,6-dione;Purine analog;3-methyl-7H-purine-2,6-dione
Molecular Weight:166.13744
Formula:C6H6N4O2
CAS:1076-22-8
Isomeric SMILES:[H]N1C([H])=NC2=C1C(=O)N([H])C(=O)N2C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Experimental Water Solubility:
Predicted Water Solubility:8.39 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 12.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.50 [GASPARI,F & BONATI,M (1987)]
Predicted LogP(octanol-water):-0.45 [Predicted by ALOGPS]; -0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:70639
ChemIDplus:
CHEBI:
HMDB:|HMDB01886|
PDB Component ID:
MetaCyc ID:|3-METHYLXANTHINE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O75141212N_AN_AN_AN_A
2O86151111N_AN_AN_AN_A
3N121018,14,161010N_AN_AN_AN_A
4N10814,15,199N_AN_AN_AN_A
5N11917,13,277N_AN_AN_AN_A
6N9716,1388N_AN_AN_AN_A
7C1181612,4,5,61131.9N_AN_AN_A
8C414127,12,1066152.0N_AN_AN_A
9C415138,10,1755155.0N_AN_AN_A
10C4161412,9,1744150.0N_AN_AN_A
11C4171511,15,1633114.5N_AN_AN_A
12C3131111,9,322144.5N_AN_AN_A
13H1110N_AN_A10.95N_AN_AN_A
14H2211N_AN_A13.4N_AN_AN_A
15H4418N_AN_A3.31N_AN_AN_A
16H5418N_AN_A3.31N_AN_AN_A
17H6418N_AN_A3.31N_AN_AN_A
18H3313N_AN_A8.31N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01886||

C12N14 Mass data:166.049075458
C13N14 Mass data:172.069204484
C12N15 Mass data:170.03721503
C13N15 Mass data:176.057344057

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: