Back to Search
Isocytosine
CAS: 108-53-2 | C4H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-53-2
Molecular Formula:
C4H5N3O
Molecular Weight:
111.10399999999997 g/mol
Names and Synonyms:
Isocytosine
2-Amino-1H-pyrimidin-6-one
2-Amino-1,4-dihydropyrimidin-4-one
2-Amino-1H-pyrimidin-4-one
2-Amino-6-hydroxypyrimidine
2-Amino-3,4-dihydropyrimidin-4-one
2-Aminopyrimidin-4(3H)-one
NSC 49118
2-Aminouracil
2-Amino-4-hydroxypyrimidine
2-Amino-4-pyrimidinol
2-Amino-4-pyrimidone
2-Amino-4(1H)-pyrimidinone
Isocytosine
4(1H)-Pyrimidinone, 2-amino-
Identifiers:
SMILES:
N=c1nc(O)cc[nH]1
InChI:
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isocytosine None | Legacy Database |
| cas-canonical-smile | O=C1C=CN=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=XQCZBXHVTFVIFE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 264 °C None | Legacy Database |
| cas-name | Isocytosine None | Legacy Database |
| wikipedia-name | Isocytosine None | Legacy Database |
| LogP | -0.40523000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.10399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.75999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.107200000000002 | RDKit |
