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4-Hydroxy-2,5,6-Triaminopyrimidine
CAS: 1004-75-7 | C4H7N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004-75-7
Molecular Formula:
C4H7N5O
Molecular Weight:
141.13400000000001 g/mol
Names and Synonyms:
4-Hydroxy-2,5,6-Triaminopyrimidine
2,5,6-Triamino-1H-pyrimidin-4-one
2,5,6-Triamino-3,4-dihydro-4-pyrimidinone
2,5,6-Triamino-4-pyrimidinone
4(1H)-Pyrimidinone, 2,5,6-triamino-
2,5,6-Triamino-3,4-dihydropyrimidin-4-one
2,4,5-Triaminopyrimidin-6(1H)-one
2,5,6-Triamino-1,4-dihydropyrimidin-4-one
2,5,6-Triamino-4-hydroxypyrimidine
NSC 9313
2,5,6-Triaminopyrimidin-4(3H)-one
2,5,6-Triamino-4-oxopyrimidine
2,4,5-Triamino-6-pyrimidinol
6-Hydroxy-2,4,5-triaminopyrimidine
2,5,6-Triamino-4(3H)-pyrimidinone
4(3H)-Pyrimidinone, 2,5,6-triamino-
2,5,6-Triamino-4(1H)-pyrimidone
2,5,6-Triaminopyrimidin-4(1H)-one
4-Hydroxy-2,5,6-triaminopyrimidine
2,5,6-Triamino-4-pyrimidinol
2,4,5-Triamino-6-hydroxypyrimidine
4-Pyrimidinol, 2,5,6-triamino-
Identifiers:
SMILES:
N=c1nc(O)c(N)c(N)[nH]1
InChI:
InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
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 |
|---|
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 | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(N)=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=SYEYEGBZVSWYPK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 242 °C (decomp) None | Legacy Database |
| cas-name | 4-Hydroxy-2,5,6-triaminopyrimidine None | Legacy Database |
| LogP | -1.2408300000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.13400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.065059844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 5 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 | 124.79999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.931999999999995 | RDKit |
