NP-MRD: Showing NP-Card for 3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid (NP0260384)

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Record Information

Version

2.0

Created at

2022-09-08 02:32:22 UTC

Updated at

2022-09-08 02:32:22 UTC

NP-MRD ID

NP0260384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid

Description

DTXSID70908645 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 DTXSID70908645.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204322D          

 35 37  0  0  0  0            999 V2000
   -1.2196    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    3.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    5.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    6.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    7.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    6.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    7.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    6.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    7.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    7.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    4.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    2.0539    4.6271    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3163    2.9826    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6571   -1.0648   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4277   -2.4078   -1.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8336   -1.9081   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -2.6213   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.3524    0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130   -2.2944    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -2.1494    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.5578    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -2.6295    0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9707   -1.7649    0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7310   -1.3529   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1841   -3.3483    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1660    4.4318   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    3.3067    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605    2.1249   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    2.0530    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    3.6897   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    4.4963    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.3126    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.1133   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -3.3490   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -2.0743   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.8250   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338   -3.7172   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -2.2039   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -2.9127    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -2.5916    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984   -1.2131    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4531   -1.6688    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4094    1.7671    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0942   -0.5891    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0761   -5.1083    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082204322D          

 35 37  0  0  0  0            999 V2000
   -1.2196    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3236    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    5.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6091    7.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0381    7.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    6.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0179    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0260384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2N=C(NC3OC(CO)C(O)C(OC(O)=N)C3N=C(O)CC(N)CCCN)NC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N8O7/c1-28-6-4-10-13(18(28)32)26-20(24-10)27-17-14(25-12(30)7-9(22)3-2-5-21)16(35-19(23)33)15(31)11(8-29)34-17/h9-11,13-17,29,31H,2-8,21-22H2,1H3,(H2,23,33)(H,25,30)(H2,24,26,27)

> <INCHI_KEY>
UPTGLQHELMHPNC-UHFFFAOYSA-N

> <FORMULA>
C20H36N8O7

> <MOLECULAR_WEIGHT>
500.557

> <EXACT_MASS>
500.270695531

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17165497399984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-8.123274813482679

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.0267484232477475

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.394371034934644

> <JCHEM_PKA_STRONGEST_BASIC>
10.965650683980998

> <JCHEM_POLAR_SURFACE_AREA>
244.36

> <JCHEM_REFRACTIVITY>
131.44079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.277   2.126   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.507   3.459   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.277   4.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.507   6.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.033   6.127   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.064   7.271   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.471   6.645   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.804   7.415   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.804   8.955   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.471   9.725   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.471  11.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.137  12.035   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.137  13.575   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.804  12.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.804  13.575   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.138  11.265   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.472  12.035   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.472  13.575   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.138  14.345   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       7.805  14.345   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.138   9.725   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.472   8.955   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.472   7.415   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.138   6.645   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.805   6.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.139   7.415   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.139   8.955   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.473   6.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.806   7.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.140   6.645   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.474   7.415   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       2.310   5.113   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.803   4.793   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.033   3.459   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.803   2.126   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    7   33                                                       
CONECT   33   32    5   34                                                  
CONECT   34   33    2   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆N₈O₇

Average Mass

500.5570 Da

Monoisotopic Mass

500.27070 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1CCC2N=C(NC3OC(CO)C(O)C(OC(O)=N)C3N=C(O)CC(N)CCCN)NC2C1=O

InChI Identifier

InChI=1S/C20H36N8O7/c1-28-6-4-10-13(18(28)32)26-20(24-10)27-17-14(25-12(30)7-9(22)3-2-5-21)16(35-19(23)33)15(31)11(8-29)34-17/h9-11,13-17,29,31H,2-8,21-22H2,1H3,(H2,23,33)(H,25,30)(H2,24,26,27)

InChI Key

UPTGLQHELMHPNC-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

N-glycosyl compound
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazopyridine
Piperidinone
Delta-lactam
Fatty acyl
Piperidine
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Carbamic acid ester
Tertiary carboxylic acid amide
2-imidazoline
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Lactam
Guanidine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	-8.1	ChemAxon
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	10.97	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	244.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.44 m³·mol⁻¹	ChemAxon
Polarizability	50.17 Å³	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

153290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid (NP0260384)

MOL for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

3D MOL for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

3D SDF for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

3D-SDF for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

PDB for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

3D PDB for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

SMILES for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

INCHI for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

Structure for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)

3D Structure for NP0260384 (3,6-diamino-n-[5-hydroxy-4-(c-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)-2-({5-methyl-4-oxo-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)oxan-3-yl]hexanimidic acid)