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Molecule
6-Chloro-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purine
CAS: 7306-68-5 · C10H11ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7306-68-5
- Molecular Formula
- C10H11ClN4O
- Molecular Mass
- 238.68 g/mol
Identifiers
CAS Registry Number
7306-68-5
SMILES
Clc1ncnc2c1ncn2C1CCCCO1
InChI Key
QSTASPNCKDPSAH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2
Names and Synonyms
- 6-Chloro-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purine Synonym
- 9H-Purine, 6-chloro-9-(tetrahydro-2H-pyran-2-yl)- Synonym
- 9H-Purine, 6-chloro-9-(tetrahydropyran-2-yl)- Synonym
- 6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine Synonym
- 6-Chloro-9-(tetrahydropyran-2-yl)purine Synonym
- NSC 33187 Synonym
- 6-Chloro-9-(tetrahydropyran-2-yl)-9H-purine Synonym
- 9-(Tetrahydropyran-2-yl)-6-chloropurine Synonym
- 6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.68 g/mol | CAS Common Chemistry |
| 238.67799999999997 g/mol | RDKit | |
| 238.678 g/mol | RDKit | |
| 238.675 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC2=C1N=CN2C3OCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QSTASPNCKDPSAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.83 Ų | RDKit |
| 49.32 Ų | chempirical lib | |
| LogP | 2.1788 | RDKit |
| Molar Refractivity | 59.17300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.062138652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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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 = 238.68 g/mol. Edit any field — others recompute live.
