NP-MRD: Showing NP-Card for n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide (NP0163483)

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Record Information

Version

2.0

Created at

2022-09-02 22:08:16 UTC

Updated at

2022-09-02 22:08:16 UTC

NP-MRD ID

NP0163483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

Description

N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxy-1,4-dihydropyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide is found in Streptomyces rochei. Based on a literature review very few articles have been published on N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxy-1,4-dihydropyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200082D          

 45 49  0  0  0  0            999 V2000
   17.1341  -12.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032200082D          

 45 49  0  0  0  0            999 V2000
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   13.7028  -10.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179  -10.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5535   -9.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686   -8.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2481   -8.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9125   -9.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632   -8.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933   -6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -6.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284   -5.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   -4.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479   -5.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3740   -9.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8589  -10.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6794  -10.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -12.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576  -12.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9781  -12.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4630  -13.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275  -14.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124  -14.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768  -15.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7617  -16.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4563  -15.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208  -16.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6057  -17.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003  -16.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9714  -15.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1509  -15.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070  -14.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8221  -13.7092    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  4  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  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  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1OC(C)C(C(O)C1O)N(C)C)N1C=CC(=NC(=O)C2=CC=C(C=C2)N2CNC(C)(CO)C2=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)

> <INCHI_KEY>
BXDVRSOGLZXUTQ-UHFFFAOYSA-N

> <FORMULA>
C30H42N6O9

> <MOLECULAR_WEIGHT>
630.699

> <EXACT_MASS>
630.301326956

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.49257573797422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxy-1,4-dihydropyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.3230924268070554

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359496430098304

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.626408746791223

> <JCHEM_PKA_STRONGEST_BASIC>
8.229048056847553

> <JCHEM_POLAR_SURFACE_AREA>
189.21999999999997

> <JCHEM_REFRACTIVITY>
159.99399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      31.984 -22.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.452 -22.616   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      29.547 -21.370   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.015 -21.531   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      27.110 -20.285   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      25.579 -20.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.673 -19.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.300 -17.793   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      24.395 -16.547   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      22.863 -16.708   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.237 -18.115   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.958 -15.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.426 -15.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.521 -14.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.148 -12.971   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      19.242 -11.725   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.702 -11.725   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.226 -10.260   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.472  -9.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.442  -8.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.503  -8.211   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.009  -8.531   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.718 -10.260   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.183  -9.784   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.679 -12.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.584 -14.056   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      26.831 -17.632   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      27.737 -18.878   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.268 -18.717   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      27.389 -22.938   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.294 -24.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.826 -24.023   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.731 -25.269   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      30.105 -26.675   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      31.010 -27.921   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      30.383 -29.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.289 -30.574   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.852 -29.489   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      28.225 -30.896   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      29.131 -32.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.694 -31.057   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.947 -28.243   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      26.415 -28.404   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      28.573 -26.836   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.668 -25.591   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   16   24                                                  
CONECT   24   23                                                            
CONECT   25   15   26                                                       
CONECT   26   25   12                                                       
CONECT   27    8   28                                                       
CONECT   28   27    5   29                                                  
CONECT   29   28                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   34   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂N₆O₉

Average Mass

630.6990 Da

Monoisotopic Mass

630.30133 Da

IUPAC Name

N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxy-1,4-dihydropyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

Traditional Name

N-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1OC(C)C(C(O)C1O)N(C)C)N1C=CC(=NC(=O)C2=CC=C(C=C2)N2CNC(C)(CO)C2=O)N=C1O

InChI Identifier

InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)

InChI Key

BXDVRSOGLZXUTQ-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces rochei	LOTUS Database	35616633

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
Acylaminobenzoic acid or derivatives
Phenylimidazolidine
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzoyl
Hydroxypyrimidine
Monocyclic benzene moiety
Hydropyrimidine
Imidazolidinone
Monosaccharide
Oxane
Pyrimidine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Imidazolidine
Tertiary aliphatic amine
Secondary alcohol
Amino acid or derivatives
Tertiary amine
1,2-aminoalcohol
Carboxamide group
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Acetal
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
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	0.25	ALOGPS
logP	-2.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.99 m³·mol⁻¹	ChemAxon
Polarizability	67.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162934554

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-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide (NP0163483)

MOL for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

3D MOL for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

3D SDF for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

3D-SDF for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

PDB for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

3D PDB for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

SMILES for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

INCHI for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

Structure for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)

3D Structure for NP0163483 (n-[1-(5-{[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4-ylidene]-4-[4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide)