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Molecule
8-Mercaptoguanine
CAS: 28128-40-7 · C5H5N5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28128-40-7
- Molecular Formula
- C5H5N5OS
- Molecular Mass
- 183.20 g/mol
Identifiers
CAS Registry Number
28128-40-7
SMILES
N=c1nc(O)c2nc(S)[nH]c2[nH]1
InChI Key
JHEKNTQSGTVPAO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
Names and Synonyms
- 8-Mercaptoguanine Systematic Name
- 6H-Purin-6-one, 2-amino-1,7,8,9-tetrahydro-8-thioxo- Synonym
- Guanine, 8-mercapto- Synonym
- 2-Amino-1,7,8,9-tetrahydro-8-thioxo-6H-purin-6-one Synonym
- 2-Amino-6-hydroxy-8-mercaptopurine Synonym
- 8-Thioguanine Synonym
- 8-Mercaptoguanine Synonym
- NSC 29188 Synonym
- 2-Amino-8-sulfanyl-6,9-dihydro-1H-purin-6-one Synonym
- 2-Amino-8-mercapto-7H-purin-6-ol Synonym
- 2-Amino-8-thioxo-1,7,8,9-tetrahydro-purin-6-one Synonym
- 2-Amino-8-sulfanylidene-7,9-dihydro-3H-purin-6-one Synonym
- 2-Amino-8-sulfanyl-6,7-dihydro-1H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.20 g/mol | CAS Common Chemistry |
| 183.19600000000003 g/mol | RDKit | |
| 183.196 g/mol | RDKit | |
| 183.189 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC=2NC(=S)NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JHEKNTQSGTVPAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Mercaptoguanine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.44 Ų | RDKit |
| 106.28 Ų | chempirical lib | |
| LogP | -0.24023000000000005 | RDKit |
| -0.2402 | RDKit | |
| Molar Refractivity | 43.01089999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.02148078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 183.20 g/mol. Edit any field — others recompute live.
