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Molecule
Thioguanosine
CAS: 85-31-4 · C10H13N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-31-4
- Molecular Formula
- C10H13N5O4S
- Molecular Mass
- 299.31 g/mol
Identifiers
CAS Registry Number
85-31-4
SMILES
N=c1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChI Key
OTDJAMXESTUWLO-UUOKFMHZSA-N
InChI
InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- Thioguanosine Common Name
- Guanosine, 6-thio- Synonym
- 6H-Purine-6-thione, 2-amino-1,9-dihydro-9-β-D-ribofuranosyl- Synonym
- 9H-Purine-6(1H)-thione, 2-amino-9-β-D-ribofuranosyl- Synonym
- 6-Thioguanosine Synonym
- 2-Amino-6-mercaptopurine ribonucleoside Synonym
- 2-Amino-9-(β-D-ribofuranosyl)purine-6-thiol Synonym
- Thioguanosine Synonym
- 2-Amino-9-β-D-ribofuranosyl-9H-purine-6-thiol Synonym
- 2-Amino-9-β-D-ribofuranosylpurine-6-thione Synonym
- 6-Thioguanine riboside Synonym
- 6-Mercaptoguanosine Synonym
- 6-Thioguanine ribonucleoside Synonym
- NSC-29422 Synonym
- 2-Amino-6-mercaptopurine riboside Synonym
- 6-Mercaptoguanine riboside Synonym
- 9-β-D-Ribofuranosylthioguanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.31 g/mol | CAS Common Chemistry |
| 299.312 g/mol | RDKit | |
| 299.305 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTDJAMXESTUWLO-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 224-227 °C | CAS Common Chemistry |
| Name | Thioguanosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| LogP | -1.8609300000000006 | RDKit |
| -1.8609 | RDKit | |
| Molar Refractivity | 67.99480000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 299.068824896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 299.31 g/mol. Edit any field — others recompute live.
