NP-MRD: Showing NP-Card for n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide (NP0242224)

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Record Information

Version

2.0

Created at

2022-09-07 02:29:22 UTC

Updated at

2022-09-07 02:29:22 UTC

NP-MRD ID

NP0242224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide

Description

N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-methylpropanamide belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-methylpropanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204292D          

 32 34  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7 32  1  0  0  0  0
M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
    9.9856    0.1693   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -0.5555    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1159    0.6075   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.3564   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9633   -0.0987    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.0024    0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5313    1.5491    1.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    0.4878   -0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2032    0.0989    0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -0.9667    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1357    1.1357    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -0.6014   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8869   -0.7175   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.1565   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.4341    0.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5586   -0.2923    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6952    0.5621   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3225    0.9262    2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3551   -1.3184    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 40  1  0
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M  END


  Mrv1652309072204292D          

 32 34  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)N=C1C=CN([C@H]2CC[C@H](OC3C[C@H](O)[C@@H]([C@@H](C)O3)N(C)C)[C@@H](C)O2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29)/t13-,14-,15+,16+,18-,19?,20-/m1/s1

> <INCHI_KEY>
PPTPVGBUGCLOOV-WTHAKTCYSA-N

> <FORMULA>
C22H36N4O6

> <MOLECULAR_WEIGHT>
452.552

> <EXACT_MASS>
452.263484895

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83615604230626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-methylpropanamide

> <JCHEM_LOGP>
-0.6252613296568178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.349923880891996

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9788911601988985

> <JCHEM_PKA_STRONGEST_BASIC>
8.762041104279746

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000002

> <JCHEM_REFRACTIVITY>
117.3096

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16                                                       
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   11                                                       
CONECT   30   10   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    7                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆N₄O₆

Average Mass

452.5520 Da

Monoisotopic Mass

452.26348 Da

IUPAC Name

N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-methylpropanamide

Traditional Name

N-{1-[(2R,5S,6R)-5-{[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)N=C1C=CN([C@H]2CC[C@H](OC3C[C@H](O)[C@@H]([C@@H](C)O3)N(C)C)[C@@H](C)O2)C(O)=N1

InChI Identifier

InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29)/t13-,14-,15+,16+,18-,19?,20-/m1/s1

InChI Key

PPTPVGBUGCLOOV-WTHAKTCYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Hydroxypyrimidine
Pyrimidine
Oxane
Hydropyrimidine
Heteroaromatic compound
N-acylimine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.63	ChemAxon
pKa (Strongest Acidic)	5.98	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.31 m³·mol⁻¹	ChemAxon
Polarizability	49.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163112352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide (NP0242224)

MOL for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

3D MOL for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

3D SDF for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

3D-SDF for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

PDB for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

3D PDB for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

SMILES for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

INCHI for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

Structure for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)

3D Structure for NP0242224 (n-{1-[(2r,5s,6r)-5-{[(4s,5s,6r)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}-2-methylpropanamide)