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Molecule
O6-Benzylguanine
CAS: 19916-73-5 · C12H11N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19916-73-5
- Molecular Formula
- C12H11N5O
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
19916-73-5
SMILES
N=c1nc(OCc2ccccc2)c2nc[nH]c2[nH]1
InChI Key
KRWMERLEINMZFT-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
Names and Synonyms
- O6-Benzylguanine Common Name
- 9H-Purin-2-amine, 6-(phenylmethoxy)- Synonym
- Purine, 2-amino-6-(benzyloxy)- Synonym
- 1H-Purin-2-amine, 6-(phenylmethoxy)- Synonym
- 6-(Phenylmethoxy)-9H-purin-2-amine Synonym
- 2-Amino-6-(benzyloxy)purine Synonym
- 6-(Benzyloxy)guanine Synonym
- 2-Amino-6-(phenylmethoxy)-9H-purine Synonym
- 6-O-Benzylguanine Synonym
- NSC 637037 Synonym
- O6-Benzylguanine Synonym
- O6-Benzylguanine Synonym
- Benzylguanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 202-205 °C | CAS Common Chemistry |
| InChI Key | InChIKey=KRWMERLEINMZFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.25400000000002 g/mol | RDKit | |
| 241.254 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O6-Benzylguanine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC2=C1N=C(N=C2OCC=3C=CC=CC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) | CAS Common Chemistry |
| Name | 6-(Phenylmethoxy)-9H-purin-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.44 Ų | RDKit |
| LogP | 1.3444699999999998 | RDKit |
| 1.3445 | RDKit | |
| Molar Refractivity | 64.86810000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 241.096359972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 241.25 g/mol. Edit any field — others recompute live.
