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8-Azaguanine
CAS: 134-58-7 | C4H4N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134-58-7
Molecular Formula:
C4H4N6O
Molecular Mass:
152.12 g/mol
Names and Synonyms:
8-Azaguanine
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-3,6-dihydro-
7H-v-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,6-dihydro-
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,4-dihydro-
v-Triazolo[4,5-d]pyrimidin-7-ol, 5-amino-
5-Amino-3,6-dihydro-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one
8-AG
8-Azaguanine
Azan
5-Amino-7-hydroxy-1H-v-triazolo[d]pyrimidine
5-Amino-1H-v-triazolo[d]pyrimidin-7-ol
Guanazolo
Azaguanine
Pathocidine
5-Amino-1H-vic-triazolo[d]pyrimidin-7-ol
Guanazol
NSC 749
Pathocidin
NSC 151069
NSC 223526
Identifiers:
SMILES:
N=c1nc(O)c2nn[nH]c2[nH]1
InChI:
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
Key Properties
Melting Point
300 °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 | 152.12 g/mol | CAS Common Chemistry |
| 152.11700000000002 g/mol | RDKit | |
| 152.044658748 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/8-Azaguanine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC=2N=NNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LPXQRXLUHJKZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | Azaguanine | CAS Common Chemistry |
| 8-Azaguanine | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.32999999999998 Ų | RDKit |
| LogP | -1.1339300000000003 | RDKit |
| Molar Refractivity | 33.55389999999999 | RDKit |
