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Molecule
N-(Phenylmethyl)-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purin-6-Amine
CAS: 2312-73-4 · C17H19N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2312-73-4
- Molecular Formula
- C17H19N5O
- Molecular Mass
- 309.37 g/mol
Identifiers
CAS Registry Number
2312-73-4
SMILES
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
InChI Key
POFWRMVFWIJXHP-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)
Names and Synonyms
- N-(Phenylmethyl)-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purin-6-Amine Systematic Name
- 9H-Purin-6-amine, N-(phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)- Synonym
- Adenine, N-benzyl-9-(tetrahydro-2H-pyran-2-yl)- Synonym
- Adenine, N-benzyl-9-(tetrahydropyran-2-yl)- Synonym
- N-(Phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine Synonym
- SD 8339 Synonym
- 6-(Benzylamino)-9-(2-tetrahydropyranyl)-9H-purine Synonym
- N6-Benzyl-9-(tetrahydropyranyl)adenine Synonym
- 6-(Benzylamino)-9-(2-tetrahydropyranyl)purine Synonym
- PBA Synonym
- BPA Synonym
- 6-(Benzylamine)-9-(2-tetrahydropyranyl)-9H-purine Synonym
- PBA (growth stimulant) Synonym
- ABG 3039 Synonym
- N6-Benzyl-9-(2-tetrahydropyranyl)adenine Synonym
- Acell Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.37 g/mol | CAS Common Chemistry |
| 309.37300000000005 g/mol | RDKit | |
| 309.373 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.272 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N=1C=NC2=C(N=CN2C3OCCCC3)C1NCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=POFWRMVFWIJXHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | N-(Phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.86 Ų | RDKit |
| 61.35 Ų | chempirical lib | |
| LogP | 3.137500000000001 | RDKit |
| 3.1375 | RDKit | |
| Molar Refractivity | 87.93170000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 309.158960228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 309.37 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
