NP-MRD: Showing NP-Card for 1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid (NP0143646)

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Record Information

Version

2.0

Created at

2022-09-01 22:27:19 UTC

Updated at

2022-09-01 22:27:19 UTC

NP-MRD ID

NP0143646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid

Description

Polyoxin F belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid is found in Streptomyces cacaoi. Based on a literature review very few articles have been published on Polyoxin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200272D          

 44 46  0  0  0  0            999 V2000
   -5.7789   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -8.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -7.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -7.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -5.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4817   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9  8  1  4  0  0  0
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 37 38  1  0  0  0  0
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 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022200272D          

 44 46  0  0  0  0            999 V2000
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   -5.7789   -8.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1802   -5.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3363   -6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869   -7.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923   -7.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6417   -5.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856   -4.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296   -3.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -3.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -8.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -8.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -9.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\CN(C1C(O)=O)C(=O)C(N=C(O)C(N)C(O)C(O)COC(O)=N)C1OC(C(O)C1O)N1C=C(C(O)=O)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6O15/c1-2-6-3-28(11(6)21(39)40)18(36)10(26-17(35)9(24)12(31)8(30)5-43-22(25)41)15-13(32)14(33)19(44-15)29-4-7(20(37)38)16(34)27-23(29)42/h2,4,8-15,19,30-33H,3,5,24H2,1H3,(H2,25,41)(H,26,35)(H,37,38)(H,39,40)(H,27,34,42)/b6-2-

> <INCHI_KEY>
YOTRXRRLNVGLSU-KXFIGUGUSA-N

> <FORMULA>
C23H30N6O15

> <MOLECULAR_WEIGHT>
630.52

> <EXACT_MASS>
630.17691429

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.152751124840144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3Z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-9.347719537055259

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.2789821055475827

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.427613352717686

> <JCHEM_PKA_STRONGEST_BASIC>
10.638235288482282

> <JCHEM_POLAR_SURFACE_AREA>
349.88

> <JCHEM_REFRACTIVITY>
146.84760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3Z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.787 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.787 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.454 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.055 -13.143   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.568 -13.541   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.234 -12.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.900 -13.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.234 -11.231   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.900 -10.461   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.566 -11.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.566 -12.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.233 -10.461   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.233  -8.921   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.899 -12.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.435 -10.461   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.435  -8.921   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.768 -11.231   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.102 -10.461   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.436 -11.231   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.769 -10.461   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       4.436 -12.771   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.568 -10.461   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.974 -11.088   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.005  -9.943   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -11.536 -10.104   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -12.163 -11.511   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.694 -11.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.321 -13.079   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.416 -14.325   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -15.852 -13.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.600 -10.426   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -16.131 -10.587   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0     -13.973  -9.019   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -12.442  -8.858   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.815  -7.451   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.235  -8.609   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.861  -7.203   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.729  -8.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.584  -7.899   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.966 -15.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.196 -16.362   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.656 -16.362   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.966 -17.696   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    8   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   26   36                                                  
CONECT   36   35                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   23   40                                                  
CONECT   40   39                                                            
CONECT   41    5    3   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀N₆O₁₅

Average Mass

630.5200 Da

Monoisotopic Mass

630.17691 Da

IUPAC Name

1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3Z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\CN(C1C(O)=O)C(=O)C(N=C(O)C(N)C(O)C(O)COC(O)=N)C1OC(C(O)C1O)N1C=C(C(O)=O)C(O)=NC1=O

InChI Identifier

InChI=1S/C23H30N6O15/c1-2-6-3-28(11(6)21(39)40)18(36)10(26-17(35)9(24)12(31)8(30)5-43-22(25)41)15-13(32)14(33)19(44-15)29-4-7(20(37)38)16(34)27-23(29)42/h2,4,8-15,19,30-33H,3,5,24H2,1H3,(H2,25,41)(H,26,35)(H,37,38)(H,39,40)(H,27,34,42)/b6-2-

InChI Key

YOTRXRRLNVGLSU-KXFIGUGUSA-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 cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
5'-deoxyribonucleoside
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Pyrimidine-5-carboxylic acid or derivatives
Pyrimidine-5-carboxylic acid
Hydropyrimidine carboxylic acid derivative
Pyrimidone
Azetidinecarboxylic acid
Fatty acyl
Pyrimidine
N-acyl-amine
Hydropyrimidine
Fatty amide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Carbamic acid ester
Tetrahydrofuran
Tertiary carboxylic acid amide
1,3-aminoalcohol
Amino acid
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Lactam
Carboxamide group
Azetidine
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	-1.7	ALOGPS
logP	-9.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	10.64	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	349.88 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.85 m³·mol⁻¹	ChemAxon
Polarizability	58.15 Å³	ChemAxon
Number of Rings	3	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

4945595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid (NP0143646)

MOL for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

3D MOL for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

3D SDF for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

3D-SDF for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

PDB for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

3D PDB for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

SMILES for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

INCHI for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

Structure for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)

3D Structure for NP0143646 (1-[5-(1-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(3z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxopyrimidine-5-carboxylic acid)