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Molecule
1,2,3,7,8,9-Hexahydro-2,8-Dithioxo-6H-Purin-6-One
CAS: 15986-32-0 · C5H4N4OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15986-32-0
- Molecular Formula
- C5H4N4OS2
- Molecular Mass
- 200.25 g/mol
Identifiers
CAS Registry Number
15986-32-0
SMILES
Oc1nc(S)nc2[nH]c(S)nc12
InChI Key
NDSUZZIWNBVBKW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Names and Synonyms
- 1,2,3,7,8,9-Hexahydro-2,8-Dithioxo-6H-Purin-6-One Synonym
- 6H-Purin-6-one, 1,2,3,7,8,9-hexahydro-2,8-dithioxo- Synonym
- Uric acid, 2,8-dithio- Synonym
- 1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one Synonym
- 2,8-Mercaptohypoxanthine Synonym
- NSC 22715 Synonym
- NSC 680829 Synonym
- 2,8-Bis(sulfanylidene)-7,9-dihydro-3H-purin-6-one Synonym
- 2,8-Disulfanylidene-2,3,6,7,8,9-hexahydro-1H-purin-6-one Synonym
- 2,8-Dimercapto-7H-purin-6-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.25 g/mol | CAS Common Chemistry |
| 200.24800000000002 g/mol | RDKit | |
| 200.248 g/mol | RDKit | |
| 201.242 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC=2NC(=S)NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NDSUZZIWNBVBKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.69 Ų | RDKit |
| LogP | 0.6358999999999995 | RDKit |
| 0.6359 | RDKit | |
| Molar Refractivity | 47.85250000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.982652748 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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140
120
100
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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.
External Resources
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MW = 200.25 g/mol. Edit any field — others recompute live.
