Back to Search
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
Names and Synonyms:
1,2,3,7,8,9-Hexahydro-2,8-Dithioxo-6H-Purin-6-One
6H-Purin-6-one, 1,2,3,7,8,9-hexahydro-2,8-dithioxo-
Uric acid, 2,8-dithio-
1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one
2,8-Mercaptohypoxanthine
NSC 22715
NSC 680829
2,8-Bis(sulfanylidene)-7,9-dihydro-3H-purin-6-one
2,8-Disulfanylidene-2,3,6,7,8,9-hexahydro-1H-purin-6-one
2,8-Dimercapto-7H-purin-6-ol
Identifiers:
SMILES:
Oc1nc(S)nc2[nH]c(S)nc12
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)
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 | 200.25 g/mol | CAS Common Chemistry |
| 200.24800000000002 g/mol | RDKit | |
| 199.982652748 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.85250000000001 | RDKit |
