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4-Amino-1,7-Dihydro-6H-Pyrazolo[3,4-D]Pyrimidine-6-Thione
CAS: 23771-52-0 | C5H5N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23771-52-0
Molecular Formula:
C5H5N5S
Molecular Mass:
167.20 g/mol
Names and Synonyms:
4-Amino-1,7-Dihydro-6H-Pyrazolo[3,4-D]Pyrimidine-6-Thione
6H-Pyrazolo[3,4-d]pyrimidine-6-thione, 4-amino-1,7-dihydro-
1H-Pyrazolo[3,4-d]pyrimidine-6-thiol, 4-amino-
6H-Pyrazolo[3,4-d]pyrimidine-6-thione, 4-amino-1,5-dihydro-
4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
NSC 7790
Identifiers:
SMILES:
N=c1nc(S)nc2[nH][nH]cc1-2
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)
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 | 167.20 g/mol | CAS Common Chemistry |
| 167.197 g/mol | RDKit | |
| 167.02656616 g/mol | RDKit | |
| 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 |
| LogP | 0.005770000000000053 | RDKit |
| Molar Refractivity | 40.4621 | RDKit |
