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2,6-Diaminopurine
CAS: 1904-98-9 | C5H6N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1904-98-9
Molecular Formula:
C5H6N6
Molecular Weight:
150.145 g/mol
Names and Synonyms:
2,6-Diaminopurine
NSC 743
SQ 21065
2-Aminoadenine
2,6-Diaminopurine
1H-Purine-2,6-diamine
Purine, 2,6-diamino-
9H-Purine-2,6-diamine
Identifiers:
SMILES:
N=c1[nH]c2ncnc-2c(N)[nH]1
InChI:
InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,6-Diaminopurine None | Legacy Database |
| cas-canonical-smile | N1=CNC2=C1N=C(N=C2N)N None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=MSSXOMSJDRHRMC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 302 °C None | Legacy Database |
| cas-name | 2,6-Diaminopurine None | Legacy Database |
| wikipedia-name | 2,6-Diaminopurine None | Legacy Database |
| LogP | -0.7007300000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06539419199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 107.22999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.622499999999995 | RDKit |
