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Showing NP-Card for Polyvidone (NP0336586)

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Record Information
Version2.0
Created at2024-09-11 06:58:32 UTC
Updated at2024-09-11 06:58:32 UTC
NP-MRD IDNP0336586
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyvidone
DescriptionPolyvidone belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Polyvidone was first documented in 2005 (PMID: 16045202). Based on a literature review a significant number of articles have been published on Polyvidone (PMID: 36234510) (PMID: 35472813) (PMID: 33112328) (PMID: 33074937) (PMID: 31234808) (PMID: 26968283).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336586 (Polyvidone)


  Mrv2104 05262309302D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0336586 (Polyvidone)

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3D SDF for NP0336586 (Polyvidone)

  Mrv2104 05262309302D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
PCC(P)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2

> <INCHI_KEY>
LQIAZOCLNBBZQK-UHFFFAOYNA-N

> <FORMULA>
C6H13NOP2

> <MOLECULAR_WEIGHT>
177.124

> <EXACT_MASS>
177.047238039

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.66585436769047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,2-diphosphanylethyl)pyrrolidin-2-one

> <JCHEM_LOGP>
-1.3890000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7003550850772688

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
43.20700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-diphosphanylethyl)pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336586 (Polyvidone)
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PDB for NP0336586 (Polyvidone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.436   3.633   0.000  0.00  0.00           P+0
HETATM   10  P   UNK     0      -2.795   0.620   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    6    9                                                       
CONECT    5    2    7    8                                                  
CONECT    6    4    7   10                                                  
CONECT    7    3    5    6                                                  
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0336586 (Polyvidone)
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SMILES for NP0336586 (Polyvidone)
PCC(P)N1CCCC1=O
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INCHI for NP0336586 (Polyvidone)
InChI=1/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2
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SynonymsNot Available
Chemical FormulaC6H13NOP2
Average Mass177.1240 Da
Monoisotopic Mass177.04724 Da
IUPAC Name1-(1,2-diphosphanylethyl)pyrrolidin-2-one
Traditional Name1-(1,2-diphosphanylethyl)pyrrolidin-2-one
CAS Registry NumberNot Available
SMILES
PCC(P)N1CCCC1=O
InChI Identifier
InChI=1/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2
InChI KeyLQIAZOCLNBBZQK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassN-alkylpyrrolidines  
Direct ParentN-alkylpyrrolidines  
Alternative Parents
Substituents
  • Pyrrolidone
    • 

  • 2-pyrrolidone
    • 

  • N-alkylpyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.21 m³·mol⁻¹ChemAxon
Polarizability16.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolyvinylpyrrolidone  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lebepe TC, Oluwafemi OS: Thermal and Medium Stability Study of Polyvidone-Modified Graphene Oxide-Coated Gold Nanorods with High Photothermal Efficiency. Nanomaterials (Basel). 2022 Sep 27;12(19):3382. doi: 10.3390/nano12193382. [PubMed:36234510  ] 
  2. Felber D, Roulez F, Palmowski-Wolfe A: Strabismus Surgery: A Retrospective Comparison of Different Postoperative Treatment Regimes to Prevent Infections. Klin Monbl Augenheilkd. 2022 Apr;239(4):593-596. doi: 10.1055/a-1785-4441. Epub  2022 Apr 26. [PubMed:35472813  ] 
  3. Li X, Wang B, Liang T, Wang R, Song P, He Y: Synthesis of cationic acrylate copolyvidone-iodine nanoparticles with double active centers and their antibacterial application. Nanoscale. 2020 Nov 5;12(42):21940-21950. doi: 10.1039/d0nr05462c. [PubMed:33112328  ] 
  4. Morin CB, Sasseville D: Expanding Patch Testing Beyond the Baseline Series: Usefulness of Customized Antimicrobials, Vehicles, and Cosmetics Series. Dermatitis. 2020 Nov/Dec;31(6):367-372. doi: 10.1097/DER.0000000000000674. [PubMed:33074937  ] 
  5. Li H, Chen S, Wu L, Wang H, Xiao K, Gao Y, Li Y, Li H, Xiao B, Zhu Y: The effects of perineal disinfection on infant's oral microflora after transvaginal examination during delivery. BMC Pregnancy Childbirth. 2019 Jun 24;19(1):213. doi: 10.1186/s12884-019-2350-3. [PubMed:31234808  ] 
  6. Irkilata L, Aydin HR, Aydin M, Gorgun S, Demirel HC, Adanur S, Akgunes E, Atilla A, Atilla MK: Preputial bacterial colonisation in uncircumcised male children: Is it related to phimosis? J Pak Med Assoc. 2016 Mar;66(3):312-5. [PubMed:26968283  ] 
  7. Takasaki H, Yonemochi E, Ito M, Wada K, Terada K: The importance of binder moisture content in Metformin HCL high-dose formulations prepared by moist aqueous granulation (MAG). Results Pharma Sci. 2015 Oct 3;5:1-7. doi: 10.1016/j.rinphs.2015.09.001.  eCollection 2015. [PubMed:26779418  ] 
  8. Yan HM, Jia XB, Zhang ZH, Sun E, Deng JH: [Study on totai flavonoids of Epimedium assisted with soybean polysaccharide spray-drying powder]. Zhongguo Zhong Yao Za Zhi. 2015 Aug;40(15):2994-8. [PubMed:26677699  ] 
  9. Hmami F, Oulmaati A, Bouchikhi C, Banani A, Bouharrou A: [Congenital chylothorax: rapid and complete response to polyvidone iodine]. Arch Pediatr. 2014 Sep;21(9):1002-5. doi: 10.1016/j.arcped.2014.06.006. Epub 2014  Aug 19. [PubMed:25153807  ] 
  10. Rodrigues AL, Simoes Mde L: Incidence of surgical site infection with pre-operative skin preparation using 10% polyvidone-iodine and 0.5% chlorhexidine-alcohol. Rev Col Bras Cir. 2013 Nov-Dec;40(6):443-8. doi: 10.1590/s0100-69912013000600004. [PubMed:24573620  ] 
  11. Hubner NO, Siebert J, Kramer A: Octenidine dihydrochloride, a modern antiseptic for skin, mucous membranes and wounds. Skin Pharmacol Physiol. 2010;23(5):244-58. doi: 10.1159/000314699. Epub 2010 May  18. [PubMed:20484966  ] 
  12. Winter L, Glucker T, Steimann S, Frohlich JM, Steinbrich W, De Geyter C, Pegios W: Feasibility of dynamic MR-hysterosalpingography for the diagnostic work-up of infertile women. Acta Radiol. 2010 Jul;51(6):693-701. doi: 10.3109/02841851.2010.482564. [PubMed:20482222  ] 
  13. El Harrech Y, Sossa J, Chafiki J, Janane A, Ameur A, Abbar M: [Role of polyvidone-iodine ablation in the management of symptomatic renal cysts]. J Radiol. 2009 Sep;90(9 Pt 1):1075-8. doi: 10.1016/s0221-0363(09)73247-0. [PubMed:19752811  ] 
  14. Brehant O, Pessaux P, Regenet N, Tuech JJ, Panaro F, Mantion G, Tassetti V, Lehur PA, Arnaud JP: Healing of stoma orifices: multicenter, prospective, randomized study comparing calcium alginate mesh and polyvidone iodine mesh. World J Surg. 2009 Sep;33(9):1795-801. doi: 10.1007/s00268-009-0106-3. [PubMed:19603229  ] 
  15. Janssens S, de Armas HN, D'Autry W, Van Schepdael A, Van den Mooter G: Characterization of ternary solid dispersions of Itraconazole in polyethylene glycol 6000/polyvidone-vinylacetate 64 blends. Eur J Pharm Biopharm. 2008 Aug;69(3):1114-20. doi: 10.1016/j.ejpb.2008.02.007.  Epub 2008 Feb 16. [PubMed:18502629  ] 
  16. Janssens S, Nagels S, Armas HN, D'Autry W, Van Schepdael A, Van den Mooter G: Formulation and characterization of ternary solid dispersions made up of Itraconazole and two excipients, TPGS 1000 and PVPVA 64, that were selected based on a supersaturation screening study. Eur J Pharm Biopharm. 2008 May;69(1):158-66. doi: 10.1016/j.ejpb.2007.11.004.  Epub 2007 Nov 19. [PubMed:18164929  ] 
  17. Ndoye Roth PA, Ba EA, Wane AM, De Meideros M, Dieng M, Ka A, Sow MN, Ndiaye MR, Wade A: [Fungal keratitis in an intertropical area: diagnosis and treatment problems. Advantage of local use of polyvidone iodine]. J Fr Ophtalmol. 2006 Oct;29(8):e19. doi: 10.1016/s0181-5512(06)70120-6. [PubMed:17075498  ] 
  18. Caumes E, Le Maitre M, Garnier JM, Bricaire F, Crickx B: [Clinical tolerance of cutaneous antiseptics in 3,403 patients in France]. Ann Dermatol Venereol. 2006 Oct;133(10):755-60. doi:  10.1016/s0151-9638(06)71038-9. [PubMed:17072189  ] 
  19. Ambrus R, Kata M, Eros I, Aigner Z: [Investigation of solubility properties of nifluminic acid containing cyclodextrins and polyvidone]. Acta Pharm Hung. 2005;75(1):31-6. [PubMed:16045202  ] 
  20. Aksoy A, Caglayan F, Cakmak M, Apan TZ, Gocmen JS, Cakmak A, Somuncu S, Akman H: An investigation of the factors that affect surgical hand disinfection with polyvidone iodine. J Hosp Infect. 2005 Sep;61(1):15-9. doi: 10.1016/j.jhin.2005.01.015. [PubMed:16002180  ]