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Molecule
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
Identifiers
CAS Registry Number
24521-76-4
SMILES
Oc1nc(=S)nc2[nH][nH]cc1-2
InChI Key
SXRSXYWROQWSGJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,5,6,7-Tetrahydro-6-Thioxo-4H-Pyrazolo[3,4-D]Pyrimidin-4-One Synonym
- 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5,6,7-tetrahydro-6-thioxo- Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4-ol, 6-mercapto- Synonym
- 1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
- 1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 6-thio- Synonym
- 4-Hydroxy-6-mercaptopyrazolo[3,4-d]pyrimidine Synonym
- B 103U Synonym
- NSC 1391 Synonym
- 6-Mercapto-1H-pyrazolo[3,4-d]pyrimidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.18 g/mol | CAS Common Chemistry |
| 168.18100000000004 g/mol | RDKit | |
| 168.181 g/mol | RDKit | |
| 169.182 g/mol | chempirical lib | |
| 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 |
| 0.6727 | RDKit | |
| Molar Refractivity | 39.8542 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.010581748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 168.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4OS.
