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Molecule
S-(4-Nitrobenzyl)-6-Thioinosine
CAS: 38048-32-7 · C17H17N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38048-32-7
- Molecular Formula
- C17H17N5O6S
- Molecular Mass
- 419.42 g/mol
Identifiers
CAS Registry Number
38048-32-7
SMILES
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChI Key
DYCJFJRCWPVDHY-LSCFUAHRSA-N
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
Names and Synonyms
- S-(4-Nitrobenzyl)-6-Thioinosine Synonym
- Inosine, 6-S-[(4-nitrophenyl)methyl]-6-thio- Synonym
- 6-S-[(4-Nitrophenyl)methyl]-6-thioinosine Synonym
- 6-[(4-Nitrobenzyl)thio]-9-β-D-ribofuranosylpurine Synonym
- S-(p-Nitrobenzyl)-6-mercapto-9-β-D-ribofuranosylpurine Synonym
- S-(4-Nitrobenzyl)-6-thioinosine Synonym
- NSC 296962 Synonym
- NBMPR Synonym
- 6-[(4-Nitrobenzyl)thio)inosine Synonym
- 2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol Synonym
- 2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylthio]purin-9-yl]oxolane-3,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.42 g/mol | CAS Common Chemistry |
| 419.4190000000001 g/mol | RDKit | |
| 419.419 g/mol | RDKit | |
| 420.297 g/mol | chempirical lib | |
| 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 |
| 10 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 156.66 Ų | RDKit |
| 157.3 Ų | chempirical lib | |
| LogP | 0.6382999999999992 | RDKit |
| 0.6383 | RDKit | |
| Molar Refractivity | 100.98980000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 419.0899542639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 419.42 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
