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Thioguanosine
CAS: 85-31-4 | C10H13N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-31-4
Molecular Formula:
C10H13N5O4S
Molecular Mass:
299.31 g/mol
Names and Synonyms:
Thioguanosine
Guanosine, 6-thio-
6H-Purine-6-thione, 2-amino-1,9-dihydro-9-β-D-ribofuranosyl-
9H-Purine-6(1H)-thione, 2-amino-9-β-D-ribofuranosyl-
6-Thioguanosine
2-Amino-6-mercaptopurine ribonucleoside
2-Amino-9-(β-D-ribofuranosyl)purine-6-thiol
Thioguanosine
2-Amino-9-β-D-ribofuranosyl-9H-purine-6-thiol
2-Amino-9-β-D-ribofuranosylpurine-6-thione
6-Thioguanine riboside
6-Mercaptoguanosine
6-Thioguanine ribonucleoside
NSC-29422
2-Amino-6-mercaptopurine riboside
6-Mercaptoguanine riboside
9-β-D-Ribofuranosylthioguanine
Identifiers:
SMILES:
N=c1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
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
Key Properties
Melting Point
224-227 °C
CAS Common Chemistry
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 | 299.31 g/mol | CAS Common Chemistry |
| 299.312 g/mol | RDKit | |
| 299.068824896 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 67.99480000000001 | RDKit |
