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Molecule
4,5-Diamino-6-Hydroxy-2-Mercaptopyrimidine
CAS: 1004-76-8 · C4H6N4OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1004-76-8
- Molecular Formula
- C4H6N4OS
- Molecular Mass
- 158.19 g/mol
Identifiers
CAS Registry Number
1004-76-8
SMILES
Nc1nc(S)nc(O)c1N
InChI Key
QYSWOQHLIDKEOL-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Names and Synonyms
- 4,5-Diamino-6-Hydroxy-2-Mercaptopyrimidine Systematic Name
- 4(1H)-Pyrimidinone, 5,6-diamino-2,3-dihydro-2-thioxo- Synonym
- Uracil, 5,6-diamino-2-thio- Synonym
- 5,6-Diamino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone Synonym
- 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine Synonym
- 2-Mercapto-4,5-diamino-6-hydroxypyrimidine Synonym
- 5,6-Diamino-2-thiouracil Synonym
- NSC 147804 Synonym
- NSC 45759 Synonym
- 4,5-Diamino-2-mercaptopyrimidin-6-ol Synonym
- 5,6-Diamino-4-hydroxy-2-mercaptopyrimidine Synonym
- 5,6-Diamino-2-mercapto-1H-pyrimidin-4-one Synonym
- 5,6-Diamino-2-mercaptopyrimidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.19 g/mol | CAS Common Chemistry |
| 158.186 g/mol | RDKit | |
| 158.179 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC(N)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QYSWOQHLIDKEOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >240 °C | CAS Common Chemistry |
| Name | 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.05 Ų | RDKit |
| LogP | -0.36469999999999997 | RDKit |
| -0.3647 | RDKit | |
| Molar Refractivity | 39.773599999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.026231812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 158.19 g/mol. Edit any field — others recompute live.
