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1,5,6,7-Tetrahydro-6-Thioxo-4H-Pyrazolo[3,4-D]Pyrimidin-4-One
CAS: 24521-76-4 | C5H4N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24521-76-4
Molecular Formula:
C5H4N4OS
Molecular Mass:
168.18 g/mol
Names and Synonyms:
1,5,6,7-Tetrahydro-6-Thioxo-4H-Pyrazolo[3,4-D]Pyrimidin-4-One
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5,6,7-tetrahydro-6-thioxo-
1H-Pyrazolo[3,4-d]pyrimidin-4-ol, 6-mercapto-
1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-d]pyrimidin-4-one
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 6-thio-
4-Hydroxy-6-mercaptopyrazolo[3,4-d]pyrimidine
B 103U
NSC 1391
6-Mercapto-1H-pyrazolo[3,4-d]pyrimidin-4-ol
Identifiers:
SMILES:
Oc1nc(=S)nc2[nH][nH]cc1-2
InChI:
InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.18 g/mol | CAS Common Chemistry |
| 168.18100000000004 g/mol | RDKit | |
| 168.010581748 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=S)NC=2NN=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SXRSXYWROQWSGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-d]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.59 Ų | RDKit |
| LogP | 0.6726899999999998 | RDKit |
| Molar Refractivity | 39.8542 | RDKit |
