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Molecule

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

Identifiers

CAS Registry Number

171599-83-0

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 Key

DEIYFTQMQPDXOT-UHFFFAOYSA-N

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)

Names and Synonyms

  • Sildenafil Citrate Synonym
  • 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) Synonym
  • 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) Synonym
  • 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) Synonym
  • UK 92480-10 Synonym
  • Sildenafil citrate Synonym
  • Viagra Synonym
  • UK 92480 Synonym
  • Caverta 100 Synonym
  • Kamagra Synonym
  • Vega (pharmaceutical) Synonym
  • Vega Synonym
  • Niagra Actra-Rx Synonym
  • Actra-Rx Synonym
  • Sildegra Synonym
  • Edegra Synonym
  • Siligra Synonym
  • Penegra Synonym
  • Vigrex Synonym
  • Tonafil Synonym
  • Maxifort Synonym
  • Apodefil Synonym
  • Sollevare Synonym
  • Zenegra Synonym
  • Sildigra Synonym
  • Alisiga Synonym
  • Mysildecard Synonym
  • Granpidam Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 666.71 g/mol CAS Common Chemistry
666.7100000000005 g/mol RDKit
667.711 g/mol chempirical lib
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
11 RDKit
Hydrogen Bond Donors 5 RDKit
Rotatable Bonds 12 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 245.54999999999993 Ų RDKit
245.55 Ų RDKit
LogP 0.36240000000000505 RDKit
0.3624 RDKit
Molar Refractivity 163.07669999999976 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5 RDKit
0.54 chempirical lib
Exact Mass 666.2319270360001 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

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 = 666.71 g/mol. Edit any field — others recompute live.

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