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Olomoucine
CAS: 101622-51-9 | C15H18N6O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
101622-51-9
Molecular Formula:
C15H18N6O
Molecular Mass:
298.35 g/mol
Names and Synonyms:
Olomoucine
Ethanol, 2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-
2-[[9-Methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]ethanol
6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine
2-(2′-Hydroxyethylamino)-9-methyl-6-(benzylamino)purine
2-(2-Hydroxyethylamino)-6-(benzylamino)-9-methylpurine
Olomoucine
NSC 666096
2-(6-Benzylamino-9-methyl-9H-purin-2-ylamino)-ethanol
2-[[6-(Benzylamino)-9-methylpurin-2-yl]amino]ethanol
Identifiers:
SMILES:
Cn1cnc2c(NCc3ccccc3)[nH]c(=NCCO)nc21
InChI:
InChI=1S/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)
Key Properties
Melting Point
125-126 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.35 g/mol | CAS Common Chemistry |
| 298.154209196 g/mol | RDKit | |
| Canonical SMILES | OCCNC=1N=C(NCC=2C=CC=CC2)C=3N=CN(C3N1)C | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=GTVPOLSIJWJJNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | Olomoucine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.12 Ų | RDKit |
| LogP | 0.8014999999999999 | RDKit |
| Molar Refractivity | 84.14420000000003 | RDKit |
