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3,9-Dihydro-1H-Purine-2,6-Dithione
CAS: 5437-25-2 | C5H4N4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5437-25-2
Molecular Formula:
C5H4N4S2
Molecular Mass:
184.25 g/mol
Names and Synonyms:
3,9-Dihydro-1H-Purine-2,6-Dithione
1H-Purine-2,6-dithione, 3,9-dihydro-
Xanthine, dithio-
1H-Purine-2,6-dithione, 3,7-dihydro-
3,9-Dihydro-1H-purine-2,6-dithione
Purine-2,6-dithiol
2,6-Dimercaptopurine
2,6-Dithiopurine
Dithioxanthine
2,6-Dithioxanthine
2,6-Dithioxo-1,2,3,6-tetrahydro-9H-purine
NSC 15989
NSC 685799
3,7-Dihydropurine-2,6-dithione
Identifiers:
SMILES:
Sc1nc(S)c2nc[nH]c2n1
InChI:
InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/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 | 184.25 g/mol | CAS Common Chemistry |
| 184.249 g/mol | RDKit | |
| 183.987738128 g/mol | RDKit | |
| Canonical SMILES | S=C1NC(=S)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VQPMXSMUUILNFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,9-Dihydro-1H-purine-2,6-dithione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 0.9302999999999997 | RDKit |
| Molar Refractivity | 46.18770000000001 | RDKit |
