NP-MRD: Showing NP-Card for 6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid (NP0302009)

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Record Information

Version

2.0

Created at

2022-09-10 15:18:03 UTC

Updated at

2022-09-10 15:18:03 UTC

NP-MRD ID

NP0302009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid

Description

6-Amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 6-amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217182D          

 38 40  0  0  0  0            999 V2000
    2.9440   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -7.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -4.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3565   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4190   -0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 22 23  1  0  0  0  0
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 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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 34 33  1  0
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 38 73  1  6
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 37 72  1  0
M  END


  Mrv1652309102217182D          

 38 40  0  0  0  0            999 V2000
    2.9440   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3560   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6565    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CCCN)CC(O)=NC1C(NC2=NC3C(N2)C(O)=NCC3O)OC(COC(O)=N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)

> <INCHI_KEY>
MYRPVAWPYJQSCI-UHFFFAOYSA-N

> <FORMULA>
C21H36N8O9

> <MOLECULAR_WEIGHT>
544.566

> <EXACT_MASS>
544.260524771

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3649119931086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid

> <JCHEM_LOGP>
-9.64964948717129

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.1087600759570146

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.62244247424167

> <JCHEM_PKA_STRONGEST_BASIC>
10.65582382354901

> <JCHEM_POLAR_SURFACE_AREA>
283.44

> <JCHEM_REFRACTIVITY>
138.12840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.495 -11.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.955 -11.773   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.185 -13.107   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.185 -10.439   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.955  -9.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.185  -7.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.645  -7.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.875  -9.106   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.665  -9.106   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.495  -9.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.265  -7.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.805  -7.772   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.495  -6.438   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.265  -5.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.495  -3.771   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.955  -3.771   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.185  -2.437   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.654  -2.276   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.812  -1.030   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       6.265  -2.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.805  -2.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.575  -1.104   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.115  -1.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.885   0.230   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.115   1.564   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      12.425   0.230   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.575  -3.771   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.115  -3.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.805  -5.105   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.575  -6.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   17                                                       
CONECT   28   15   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   14   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
6-Amino-N-[2-({4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidate	Generator

Chemical Formula

C₂₁H₃₆N₈O₉

Average Mass

544.5660 Da

Monoisotopic Mass

544.26052 Da

IUPAC Name

6-amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid

Traditional Name

6-amino-N-[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCN)CC(O)=NC1C(NC2=NC3C(N2)C(O)=NCC3O)OC(COC(O)=N)C(O)C1O

InChI Identifier

InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)

InChI Key

MYRPVAWPYJQSCI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Imidazopyridine
Tetrahydropyridine
Monosaccharide
Oxane
2-imidazoline
Cyclic carboximidic acid
Guanidine
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Alcohol
Imine
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-9.6	ChemAxon
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	10.66	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	283.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.13 m³·mol⁻¹	ChemAxon
Polarizability	54.36 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

76020868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid (NP0302009)

MOL for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

3D MOL for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

3D SDF for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

3D-SDF for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

PDB for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

3D PDB for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

SMILES for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

INCHI for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

Structure for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)

3D Structure for NP0302009 (6-amino-n-[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-3-[(1-hydroxyethylidene)amino]hexanimidic acid)