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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 Weight:
151.12899999999996 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.12899999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.04940978 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 100.71000000000001 Ų | RDKit |
| Physical Properties | LogP | -0.40769999999999995 | RDKit |
| molecular_mass | 151.13 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoguanine | Legacy Database | |
| cas-canonical-smile | O=C1N=C(N)C=2NC=NC2N1 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=DRAVOWXCEBXPTN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | >360 °C | Legacy Database | |
| cas-name | Isoguanine | Legacy Database | |
| wikipedia-name | Isoguanine | Legacy Database | |
| Molar | Molar Refractivity | 36.8769 | RDKit |
