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Molecule
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
Identifiers
CAS Registry Number
5437-25-2
SMILES
Sc1nc(S)c2nc[nH]c2n1
InChI Key
VQPMXSMUUILNFZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,9-Dihydro-1H-Purine-2,6-Dithione Systematic Name
- 1H-Purine-2,6-dithione, 3,9-dihydro- Synonym
- Xanthine, dithio- Synonym
- 1H-Purine-2,6-dithione, 3,7-dihydro- Synonym
- 3,9-Dihydro-1H-purine-2,6-dithione Synonym
- Purine-2,6-dithiol Synonym
- 2,6-Dimercaptopurine Synonym
- 2,6-Dithiopurine Synonym
- Dithioxanthine Synonym
- 2,6-Dithioxanthine Synonym
- 2,6-Dithioxo-1,2,3,6-tetrahydro-9H-purine Synonym
- NSC 15989 Synonym
- NSC 685799 Synonym
- 3,7-Dihydropurine-2,6-dithione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.25 g/mol | CAS Common Chemistry |
| 184.249 g/mol | RDKit | |
| 185.12 g/mol | chempirical lib | |
| 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 |
| 0.9303 | RDKit | |
| Molar Refractivity | 46.18770000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.987738128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 184.25 g/mol. Edit any field — others recompute live.
