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Sildenafil Citrate
CAS: 171599-83-0 | C28H38N6O11S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
171599-83-0
Molecular Formula:
C28H38N6O11S
Molecular Mass:
666.71 g/mol
Names and Synonyms:
Sildenafil Citrate
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
1-[[3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methylpiperazine, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
UK 92480-10
Sildenafil citrate
Viagra
UK 92480
Caverta 100
Kamagra
Vega (pharmaceutical)
Vega
Niagra Actra-Rx
Actra-Rx
Sildegra
Edegra
Siligra
Penegra
Vigrex
Tonafil
Maxifort
Apodefil
Sollevare
Zenegra
Sildigra
Alisiga
Mysildecard
Granpidam
Identifiers:
SMILES:
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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 | 666.71 g/mol | CAS Common Chemistry |
| 666.7100000000005 g/mol | RDKit | |
| 666.2319270360001 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(C)CC4.O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DEIYFTQMQPDXOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sildenafil citrate | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 245.54999999999993 Ų | RDKit |
| LogP | 0.36240000000000505 | RDKit |
| Molar Refractivity | 163.07669999999976 | RDKit |
