Standard Compound Records

Database Entry: cq_14744

2D-Structure

3D-Structure

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Basic Information

Name:OLOMOUCINE
Synonyms:OLOMOUCINE;2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol;6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine
Molecular Weight:298.34302
Formula:C15H18N6O
CAS:
Isomeric SMILES:Cn1cnc2c1nc(nc2NCc3ccccc3)NCCO
Canonical SMILES:C[n]1cnc2c(NCc3ccccc3)nc(NCCO)nc12
InChI:InChI=1/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
Experimental Water Solubility:
Predicted Water Solubility:0.51 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.58 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|OLO|
MetaCyc ID:|CPD-5442|
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
1N362723,32,372121N_AN_AN_AN_A
2C3231636,19,21010140.5N_AN_AN_A
3N191223,301818N_AN_AN_AN_A
4C4302119,32,311212119.5N_AN_AN_A
5C4322336,30,211414150.0N_AN_AN_A
6C4312230,20,351313154.5N_AN_AN_A
7N201331,291919N_AN_AN_AN_A
8C4292020,21,341515152.0N_AN_AN_A
9N211432,292020N_AN_AN_AN_A
10C1372836,10,11,121138.5N_AN_AN_A
11N342529,40,81616N_AN_AN_AN_A
12C2403134,38,17,187746.1N_AN_AN_A
13C2382940,22,13,148861.1N_AN_AN_A
14O221538,12222N_AN_AN_AN_A
15N352631,39,91717N_AN_AN_AN_A
16C2393035,33,15,169955.6N_AN_AN_A
17C3271925,33,6551.275N_AN_AN_A
18C3251827,24,4331.39N_AN_AN_A
19C3241725,26,3221.425N_AN_AN_A
20C3261824,28,5431.39N_AN_AN_A
21C3281926,33,7651.275N_AN_AN_A
22C4332439,27,2811111.67N_AN_AN_A
23H2223N_AN_A8.06N_AN_AN_A
24H10837N_AN_A3.72N_AN_AN_A
25H11837N_AN_A3.72N_AN_AN_A
26H12837N_AN_A3.72N_AN_AN_A
27H8634N_AN_A7.33N_AN_AN_A
28H171140N_AN_A3.25N_AN_AN_A
29H181140N_AN_A3.25N_AN_AN_A
30H13938N_AN_A3.76N_AN_AN_A
31H14938N_AN_A3.76N_AN_AN_A
32H1122N_AN_A4.78N_AN_AN_A
33H9735N_AN_A7.39N_AN_AN_A
34H151039N_AN_A3.02N_AN_AN_A
35H161039N_AN_A3.02N_AN_AN_A
36H6527N_AN_A1.525N_AN_AN_A
37H4425N_AN_A1.49N_AN_AN_A
38H3324N_AN_A1.455N_AN_AN_A
39H5426N_AN_A1.49N_AN_AN_A
40H7528N_AN_A1.525N_AN_AN_A

Mass Spectra related

C12N14 Mass data:298.154209231
C13N14 Mass data:313.204531798
C12N15 Mass data:304.13641859
C13N15 Mass data:319.186741157

Miscellanea

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