NP-MRD: Showing NP-Card for 1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid (NP0150109)

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Record Information

Version

2.0

Created at

2022-09-02 06:07:59 UTC

Updated at

2022-09-02 06:07:59 UTC

NP-MRD ID

NP0150109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid

Description

1-(3-{[2-Amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. 1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid is found in Streptomyces cacaoi. Based on a literature review very few articles have been published on 1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208082D          

 42 44  0  0  0  0            999 V2000
   -3.3396  -10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -9.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -8.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 C   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
   -4.0540   -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
   -1.9106   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -5.6042    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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   -3.5272   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8042   -7.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
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 33 34  2  0  0  0  0
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 35 37  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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    0.5051    4.8131   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022208082D          

 42 44  0  0  0  0            999 V2000
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   -2.6251  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0540   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -5.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -7.8212   -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
   -2.0417   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -7.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 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  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1CN(CC(=O)C(N=C(O)C(N)C(O)C(O)COC(O)=N)C2OC(C(O)C2O)N2C=CC(O)=NC2=O)C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O13/c1-2-8-5-28(14(8)21(37)38)6-9(30)13(27-19(36)12(24)15(33)10(31)7-41-22(25)39)18-16(34)17(35)20(42-18)29-4-3-11(32)26-23(29)40/h2-4,10,12-18,20,31,33-35H,5-7,24H2,1H3,(H2,25,39)(H,27,36)(H,37,38)(H,26,32,40)

> <INCHI_KEY>
MFDIYVMRMQHEOI-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O13

> <MOLECULAR_WEIGHT>
600.538

> <EXACT_MASS>
600.202735114

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27181635901066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-8.161353820494917

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.529476093952863

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.427613320443734

> <JCHEM_PKA_STRONGEST_BASIC>
10.637115417848246

> <JCHEM_POLAR_SURFACE_AREA>
312.58

> <JCHEM_REFRACTIVITY>
146.13780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-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      -6.234 -19.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.900 -18.799   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.900 -17.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.989 -16.170   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.900 -15.081   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.900 -13.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.234 -12.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.568 -13.541   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.234 -11.231   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.900 -10.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.566 -11.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.566 -12.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.233 -10.461   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.233  -8.921   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.899 -12.771   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.435 -10.461   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.435  -8.921   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.768 -11.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.102 -10.461   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.436 -11.231   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.769 -10.461   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.436 -12.771   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.568 -10.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.974 -11.088   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.005  -9.943   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -11.536 -10.104   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -12.163 -11.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.694 -11.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.600 -10.426   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.131 -10.587   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0     -13.973  -9.019   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -12.442  -8.858   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.815  -7.451   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.235  -8.609   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.861  -7.203   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.729  -8.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.584  -7.899   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.811 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.271 -16.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.501 -17.504   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.501 -14.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    9   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33                                                            
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   24   38                                                  
CONECT   38   37                                                            
CONECT   39    5    3   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylate	Generator

Chemical Formula

C₂₃H₃₂N₆O₁₃

Average Mass

600.5380 Da

Monoisotopic Mass

600.20274 Da

IUPAC Name

1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid

Traditional Name

1-(3-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC=C1CN(CC(=O)C(N=C(O)C(N)C(O)C(O)COC(O)=N)C2OC(C(O)C2O)N2C=CC(O)=NC2=O)C1C(O)=O

InChI Identifier

InChI=1S/C23H32N6O13/c1-2-8-5-28(14(8)21(37)38)6-9(30)13(27-19(36)12(24)15(33)10(31)7-41-22(25)39)18-16(34)17(35)20(42-18)29-4-3-11(32)26-23(29)40/h2-4,10,12-18,20,31,33-35H,5-7,24H2,1H3,(H2,25,39)(H,27,36)(H,37,38)(H,26,32,40)

InChI Key

MFDIYVMRMQHEOI-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 cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Alpha-amino acid
Hydroxypyrimidine
Pyrimidone
Azetidinecarboxylic acid
Pyrimidine
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Alpha-aminoketone
1,3-aminoalcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Azetidine
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
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	-1.8	ALOGPS
logP	-8.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	10.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	312.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	146.14 m³·mol⁻¹	ChemAxon
Polarizability	56.27 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

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

163057151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid (NP0150109)

MOL for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

3D MOL for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

3D SDF for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

3D-SDF for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

PDB for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

3D PDB for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

SMILES for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

INCHI for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

Structure for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)

3D Structure for NP0150109 (1-(3-{[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}-3-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl)-3-ethylideneazetidine-2-carboxylic acid)