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S-(4-Nitrobenzyl)-6-Thioinosine
CAS: 38048-32-7 | C17H17N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38048-32-7
Molecular Formula:
C17H17N5O6S
Molecular Mass:
419.42 g/mol
Names and Synonyms:
S-(4-Nitrobenzyl)-6-Thioinosine
Inosine, 6-S-[(4-nitrophenyl)methyl]-6-thio-
6-S-[(4-Nitrophenyl)methyl]-6-thioinosine
6-[(4-Nitrobenzyl)thio]-9-β-D-ribofuranosylpurine
S-(p-Nitrobenzyl)-6-mercapto-9-β-D-ribofuranosylpurine
S-(4-Nitrobenzyl)-6-thioinosine
NSC 296962
NBMPR
6-[(4-Nitrobenzyl)thio)inosine
2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylthio]purin-9-yl]oxolane-3,4-diol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
Key Properties
Melting Point
197-198 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 419.42 g/mol | CAS Common Chemistry |
| 419.4190000000001 g/mol | RDKit | |
| 419.0899542639999 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CSC2=NC=NC3=C2N=CN3C4OC(CO)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYCJFJRCWPVDHY-LSCFUAHRSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | S-(4-Nitrobenzyl)-6-thioinosine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 156.66 Ų | RDKit |
| LogP | 0.6382999999999992 | RDKit |
| Molar Refractivity | 100.98980000000002 | RDKit |
