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Molecule
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 Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
1004-75-7
SMILES
N=c1nc(O)c(N)c(N)[nH]1
InChI Key
SYEYEGBZVSWYPK-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
Names and Synonyms
- 4-Hydroxy-2,5,6-Triaminopyrimidine Systematic Name
- 2,5,6-Triamino-4(3H)-pyrimidinone Synonym
- 6-Hydroxy-2,4,5-triaminopyrimidine Synonym
- 4(3H)-Pyrimidinone, 2,5,6-triamino- Synonym
- 4(1H)-Pyrimidinone, 2,5,6-triamino- Synonym
- 4-Pyrimidinol, 2,5,6-triamino- Synonym
- 2,4,5-Triamino-6-hydroxypyrimidine Synonym
- 2,5,6-Triamino-4-pyrimidinol Synonym
- 2,4,5-Triaminopyrimidin-6(1H)-one Synonym
- 2,4,5-Triamino-6-pyrimidinol Synonym
- 2,5,6-Triamino-4-oxopyrimidine Synonym
- 2,5,6-Triamino-4-pyrimidinone Synonym
- 4-Hydroxy-2,5,6-triaminopyrimidine Synonym
- 2,5,6-Triaminopyrimidin-4(3H)-one Synonym
- 2,5,6-Triaminopyrimidin-4(1H)-one Synonym
- 2,5,6-Triamino-4(1H)-pyrimidone Synonym
- NSC 9313 Synonym
- 2,5,6-Triamino-4-hydroxypyrimidine Synonym
- 2,5,6-Triamino-3,4-dihydro-4-pyrimidinone Synonym
- 2,5,6-Triamino-1H-pyrimidin-4-one Synonym
- 2,5,6-Triamino-1,4-dihydropyrimidin-4-one Synonym
- 2,5,6-Triamino-3,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.13400000000001 g/mol | RDKit | |
| 141.134 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(N)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SYEYEGBZVSWYPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | 4-Hydroxy-2,5,6-triaminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.79999999999998 Ų | RDKit |
| 124.8 Ų | RDKit | |
| LogP | -1.2408300000000003 | RDKit |
| -1.2408 | RDKit | |
| Molar Refractivity | 34.931999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.065059844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 141.13 g/mol. Edit any field — others recompute live.
