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6-Methoxy-9H-Purine
CAS: 1074-89-1 | C6H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-89-1
Molecular Formula:
C6H6N4O
Molecular Mass:
150.14 g/mol
Names and Synonyms:
6-Methoxy-9H-Purine
9H-Purine, 6-methoxy-
Purine, 6-methoxy-
1H-Purine, 6-methoxy-
6-Methoxy-9H-purine
6-Methoxypurine
O-Methylhypoxanthine
O6-Methylhypoxanthine
NSC 23723
Identifiers:
SMILES:
COc1ncnc2[nH]cnc12
InChI:
InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
Key Properties
Melting Point
195-196 °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 | 150.14 g/mol | CAS Common Chemistry |
| 150.141 g/mol | RDKit | |
| 150.054160812 g/mol | RDKit | |
| Canonical SMILES | N1=CN=C(OC)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GOILPRCCOREWQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 6-Methoxy-9H-purine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.690000000000005 Ų | RDKit |
| LogP | 0.3614999999999999 | RDKit |
| Molar Refractivity | 38.2357 | RDKit |
