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Molecule
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 Mass
- 150.15 g/mol
Identifiers
CAS Registry Number
1904-98-9
SMILES
N=c1[nH]c2ncnc-2c(N)[nH]1
InChI Key
MSSXOMSJDRHRMC-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,6-Diaminopurine Systematic Name
- 9H-Purine-2,6-diamine Synonym
- Purine, 2,6-diamino- Synonym
- 1H-Purine-2,6-diamine Synonym
- 2,6-Diaminopurine Synonym
- 2-Aminoadenine Synonym
- SQ 21065 Synonym
- NSC 743 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.15 g/mol | CAS Common Chemistry |
| 150.145 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diaminopurine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC2=C1N=C(N=C2N)N | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MSSXOMSJDRHRMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 302 °C | CAS Common Chemistry |
| Name | 2,6-Diaminopurine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22999999999999 Ų | RDKit |
| 107.23 Ų | RDKit | |
| LogP | -0.7007300000000001 | RDKit |
| -0.7007 | RDKit | |
| Molar Refractivity | 37.622499999999995 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.06539419199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 150.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N6.
