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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 Weight:
134.14199999999997 g/mol
Names and Synonyms:
7-Deazaadenine
1H-Pyrrolo[2,3-d]pyrimidin-4-amine
7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-
4-Aminopyrrolo[2,3-d]pyrimidine
7-Deazaadenine
1H-Pyrrolo[2,3-d]pyrimidine, 4-amino-
7H-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)
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 134.14 g/mol | Legacy Database |
cas-canonical-smile | N=1C=NC=2NC=CC2C1N None | Legacy Database |
cas-inchi | InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=PEHVGBZKEYRQSX-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 254-255 °C None | Legacy Database |
cas-name | 7-Deazaadenine None | Legacy Database |
LogP | 0.4917000000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.14199999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.059246192 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 2 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 | 67.59 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.417100000000005 | RDKit |