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N-(Phenylmethyl)-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purin-6-Amine
CAS: 2312-73-4 | C17H19N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2312-73-4
Molecular Formula:
C17H19N5O
Molecular Mass:
309.37 g/mol
Names and Synonyms:
N-(Phenylmethyl)-9-(Tetrahydro-2H-Pyran-2-Yl)-9H-Purin-6-Amine
9H-Purin-6-amine, N-(phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)-
Adenine, N-benzyl-9-(tetrahydro-2H-pyran-2-yl)-
Adenine, N-benzyl-9-(tetrahydropyran-2-yl)-
N-(Phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine
SD 8339
6-(Benzylamino)-9-(2-tetrahydropyranyl)-9H-purine
N6-Benzyl-9-(tetrahydropyranyl)adenine
6-(Benzylamino)-9-(2-tetrahydropyranyl)purine
PBA
BPA
6-(Benzylamine)-9-(2-tetrahydropyranyl)-9H-purine
PBA (growth stimulant)
ABG 3039
N6-Benzyl-9-(2-tetrahydropyranyl)adenine
Acell
Identifiers:
SMILES:
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
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)
Key Properties
Melting Point
108-110 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 309.37 g/mol | CAS Common Chemistry |
| 309.37300000000005 g/mol | RDKit | |
| 309.158960228 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.86 Ų | RDKit |
| LogP | 3.137500000000001 | RDKit |
| Molar Refractivity | 87.93170000000003 | RDKit |
