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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
Names and Synonyms:
Isoprinosine
Inosine, compd. with 1-(dimethylamino)-2-propanol 4-(acetylamino)benzoate (1:3:3)
2-Propanol, 1-(dimethylamino)-, 4-(acetylamino)benzoate (salt), compd. with inosine (3:1)
Isoprinosine
Inosiplex
Isoprinosin
NPT 10381
Methisoprinol
Inosine pranobex
Inosine acedobene dimepranol
Delimmun
Aviral
Modimmunal
Pranosina
Pranosine
Viruxan
NP 113
Groprinosin
Metyzoprynol
Imunovir
Immunovir
Inosine, compd. with 1-(dimethylamino)-2-propanol 4-(acetylamino)benzoate (salt) (1:3)
Benzoic acid, 4-(acetylamino)-, compd. with 1-(dimethylamino)-2-propanol and inosine (3:3:1)
Identifiers:
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:
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
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 | 550.57 g/mol | CAS Common Chemistry |
| 550.5690000000003 g/mol | RDKit | |
| 550.238726668 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 227.10999999999996 Ų | RDKit |
| LogP | 0.06489999999999951 | RDKit |
| Molar Refractivity | 139.0311 | RDKit |
