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Isoguanine
CAS: 3373-53-3 | C5H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3373-53-3
Molecular Formula:
C5H5N5O
Molecular Mass:
151.13 g/mol
Names and Synonyms:
Isoguanine
2H-Purin-2-one, 6-amino-3,7-dihydro-
Isoguanine
2H-Purin-2-one, 6-amino-1,3-dihydro-
6-Amino-3,7-dihydro-2H-purin-2-one
2-Oxyadenine
Guanopterin
2-Hydroxyadenine
2-Hydroxy-6-aminopurine
6-Amino-2-hydroxypurine
2-Oxoadenine
NSC 241501
Identifiers:
SMILES:
Nc1nc(O)[nH]c2ncnc1-2
InChI:
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
Key Properties
Melting Point
>360 °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 | 151.13 g/mol | CAS Common Chemistry |
| 151.12899999999996 g/mol | RDKit | |
| 151.04940978 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoguanine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DRAVOWXCEBXPTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Isoguanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.71000000000001 Ų | RDKit |
| LogP | -0.40769999999999995 | RDKit |
| Molar Refractivity | 36.8769 | RDKit |
