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Molecule
4-Amino-1,7-Dihydro-6H-Pyrazolo[3,4-D]Pyrimidine-6-Thione
CAS: 23771-52-0 · C5H5N5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23771-52-0
- Molecular Formula
- C5H5N5S
- Molecular Mass
- 167.20 g/mol
Identifiers
CAS Registry Number
23771-52-0
SMILES
N=c1nc(S)nc2[nH][nH]cc1-2
InChI Key
YJMNLDSYAAJOPX-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
Names and Synonyms
- 4-Amino-1,7-Dihydro-6H-Pyrazolo[3,4-D]Pyrimidine-6-Thione Systematic Name
- 6H-Pyrazolo[3,4-d]pyrimidine-6-thione, 4-amino-1,7-dihydro- Synonym
- 1H-Pyrazolo[3,4-d]pyrimidine-6-thiol, 4-amino- Synonym
- 6H-Pyrazolo[3,4-d]pyrimidine-6-thione, 4-amino-1,5-dihydro- Synonym
- 4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione Synonym
- NSC 7790 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.20 g/mol | CAS Common Chemistry |
| 167.197 g/mol | RDKit | |
| 168.198 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(N)C=2C=NNC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YJMNLDSYAAJOPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| 86.02 Ų | chempirical lib | |
| LogP | 0.005770000000000053 | RDKit |
| 0.0058 | RDKit | |
| Molar Refractivity | 40.4621 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02656616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 167.20 g/mol. Edit any field — others recompute live.
