Back to Search
Molecule
Isoprinosine
CAS: 36703-88-5 · C24H34N6O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36703-88-5
- Molecular Formula
- C24H34N6O9
- Molecular Mass
- 550.57 g/mol
Identifiers
CAS Registry Number
36703-88-5
SMILES
CC(O)=Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChI Key
PBJNZCQJMWVIRT-IDIVVRGQSA-N
InChI
InChI=1S/C10H12N4O5.C9H9NO3.C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t4-,6-,7-,10-;;/m1../s1
Names and Synonyms
- Isoprinosine Common Name
- Inosine, compd. with 1-(dimethylamino)-2-propanol 4-(acetylamino)benzoate (1:3:3) Synonym
- 2-Propanol, 1-(dimethylamino)-, 4-(acetylamino)benzoate (salt), compd. with inosine (3:1) Synonym
- Isoprinosine Synonym
- Inosiplex Synonym
- Isoprinosin Synonym
- NPT 10381 Synonym
- Methisoprinol Synonym
- Inosine pranobex Synonym
- Inosine acedobene dimepranol Synonym
- Delimmun Synonym
- Aviral Synonym
- Modimmunal Synonym
- Pranosina Synonym
- Pranosine Synonym
- Viruxan Synonym
- NP 113 Synonym
- Groprinosin Synonym
- Metyzoprynol Synonym
- Imunovir Synonym
- Immunovir Synonym
- Inosine, compd. with 1-(dimethylamino)-2-propanol 4-(acetylamino)benzoate (salt) (1:3) Synonym
- Benzoic acid, 4-(acetylamino)-, compd. with 1-(dimethylamino)-2-propanol and inosine (3:3:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.57 g/mol | CAS Common Chemistry |
| 550.5690000000003 g/mol | RDKit | |
| 550.569 g/mol | RDKit | |
| 551.577 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=O)C.O=C1N=CNC2=C1N=CN2C3OC(CO)C(O)C3O.OC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O5.C9H9NO3.C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t4-,6-,7-,10-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PBJNZCQJMWVIRT-IDIVVRGQSA-N | CAS Common Chemistry |
| Name | Isoprinosine | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 227.10999999999996 Ų | RDKit |
| 227.11 Ų | RDKit | |
| 232.36 Ų | chempirical lib | |
| LogP | 0.06489999999999951 | RDKit |
| 0.0649 | RDKit | |
| Molar Refractivity | 139.0311 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.5 | chempirical lib | |
| Exact Mass | 550.238726668 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.
External Resources
Convert
Quick conversion
MW = 550.57 g/mol. Edit any field — others recompute live.
