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Aildenafil
CAS: 496835-35-9 | C23H32N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496835-35-9
Molecular Formula:
C23H32N6O4S
Molecular Mass:
488.61 g/mol
Names and Synonyms:
Aildenafil
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-, rel-
Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-, (3R,5S)-rel-
rel-5-[5-[[(3R,5S)-3,5-Dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Methisosildenafil
Aildenafil
Identifiers:
SMILES:
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4C[C@@H](C)N[C@@H](C)C4)ccc3OCC)nc12
InChI:
InChI=1/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
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 | 488.61 g/mol | CAS Common Chemistry |
| 488.6140000000003 g/mol | RDKit | |
| 488.220574504 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CC(NC(C)C4)C | CAS Common Chemistry |
| InChI | InChI=1/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+ | CAS Common Chemistry |
| InChI Key | InChIKey=NFSWSZIPXJAYLR-GASCZTMLNA-N | CAS Common Chemistry |
| Name | Aildenafil | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.21 Ų | RDKit |
| LogP | 2.0457 | RDKit |
| Molar Refractivity | 130.5482 | RDKit |
