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4,5-Diamino-6-Hydroxy-2-Mercaptopyrimidine
CAS: 1004-76-8 | C4H6N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004-76-8
Molecular Formula:
C4H6N4OS
Molecular Mass:
158.19 g/mol
Names and Synonyms:
4,5-Diamino-6-Hydroxy-2-Mercaptopyrimidine
4(1H)-Pyrimidinone, 5,6-diamino-2,3-dihydro-2-thioxo-
Uracil, 5,6-diamino-2-thio-
5,6-Diamino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
4,5-Diamino-6-hydroxy-2-mercaptopyrimidine
2-Mercapto-4,5-diamino-6-hydroxypyrimidine
5,6-Diamino-2-thiouracil
NSC 147804
NSC 45759
4,5-Diamino-2-mercaptopyrimidin-6-ol
5,6-Diamino-4-hydroxy-2-mercaptopyrimidine
5,6-Diamino-2-mercapto-1H-pyrimidin-4-one
5,6-Diamino-2-mercaptopyrimidin-4-ol
Identifiers:
SMILES:
Nc1nc(S)nc(O)c1N
InChI:
InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Key Properties
Melting Point
>240 °C
CAS Common Chemistry
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.19 g/mol | CAS Common Chemistry |
| 158.186 g/mol | RDKit | |
| 158.026231812 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.773599999999995 | RDKit |
