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7-Deazaadenine
CAS: 1500-85-2 | C6H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1500-85-2
Molecular Formula:
C6H6N4
Molecular Mass:
134.14 g/mol
Names and Synonyms:
7-Deazaadenine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine
1H-Pyrrolo[2,3-d]pyrimidine, 4-amino-
7-Deazaadenine
4-Aminopyrrolo[2,3-d]pyrimidine
7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-
1H-Pyrrolo[2,3-d]pyrimidin-4-amine
Identifiers:
SMILES:
Nc1nc[nH]c2nccc1-2
InChI:
InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
Key Properties
Melting Point
254-255 °C
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 | 134.14 g/mol | CAS Common Chemistry |
| 134.14199999999997 g/mol | RDKit | |
| 134.059246192 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC=2NC=CC2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PEHVGBZKEYRQSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-255 °C | CAS Common Chemistry |
| Name | 7-Deazaadenine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.59 Ų | RDKit |
| LogP | 0.4917000000000001 | RDKit |
| Molar Refractivity | 37.417100000000005 | RDKit |
