Np mrd loader

Showing NP-Card for 2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide (NP0334408)

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Record Information
Version2.0
Created at2024-09-09 23:32:29 UTC
Updated at2024-09-09 23:32:29 UTC
NP-MRD IDNP0334408
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)


  Mrv1652309241920112D          

 34 37  0  0  1  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 17 22  1  6  0  0  0
 22 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 14 26  1  1  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
Download

3D MOL for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)

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3D SDF for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)

  Mrv1652309241920112D          

 34 37  0  0  1  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 17 22  1  6  0  0  0
 22 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 14 26  1  1  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(NC2=NC3=C(C=C(C=N3)C3=CC=CC=C3)N2C)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
SQVPGYDPSLNFET-KSXIZUIISA-N

> <FORMULA>
C19H20N4O6

> <MOLECULAR_WEIGHT>
400.391

> <EXACT_MASS>
400.13828438

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9729967280109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl}amino)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.6946363363566566

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.46676333965668

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2575758311595067

> <JCHEM_PKA_STRONGEST_BASIC>
4.3435424499408795

> <JCHEM_POLAR_SURFACE_AREA>
149.95999999999998

> <JCHEM_REFRACTIVITY>
101.61389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl}amino)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)
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PDB for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)
HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.793   0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.483  -1.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.713  -2.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -2.713   2.843   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -7.333   0.175   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.793  -2.492   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.793   2.843   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.173  -2.492   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.483  -3.826   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -6.563  -1.158   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.253  -2.492   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.253   2.843   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.253   0.175   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.943   1.509   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8   10   20                                                       
CONECT    9    5    6   10                                                  
CONECT   10    7    8    9                                                  
CONECT   11    7   16   23                                                  
CONECT   12   13   14   24   30                                             
CONECT   13   12   15   25   31                                             
CONECT   14   12   17   26   32                                             
CONECT   15   13   18   29   33                                             
CONECT   16   11   20   21                                                  
CONECT   17   14   22   29   34                                             
CONECT   18   15   27   28                                                  
CONECT   19   21   22   23                                                  
CONECT   20    8   16                                                       
CONECT   21   16   19                                                       
CONECT   22   17   19                                                       
CONECT   23    1   11   19                                                  
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   18                                                            
CONECT   29   15   17                                                       
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

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3D PDB for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)
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SMILES for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)
[H][C@@]1(NC2=NC3=C(C=C(C=N3)C3=CC=CC=C3)N2C)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for NP0334408 (2-amino-1,6-dimethylimidazo[4,5-b]Pyridine glucuronide)
InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1
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SynonymsNot Available
Chemical FormulaC19H20N4O6
Average Mass400.3910 Da
Monoisotopic Mass400.13828 Da
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl}amino)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl}amino)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(NC2=NC3=C(C=C(C=N3)C3=CC=CC=C3)N2C)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1
InChI KeySQVPGYDPSLNFET-KSXIZUIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentN-glucuronides  
Alternative Parents
Substituents
  • N-glucuronide
    • 

  • 1-n-glucuronide
    • 

  • 3-phenylpyridine
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Imidazopyridine
    • 

  • Beta-hydroxy acid
    • 

  • Aminoimidazole
    • 

  • Monocyclic benzene moiety
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Azacycle
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.6ALOGPS
logP-0.69ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.96 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity101.61 m³·mol⁻¹ChemAxon
Polarizability40.97 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240394  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71313317  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available