NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid (NP0234241)

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Record Information

Version

2.0

Created at

2022-09-06 16:09:39 UTC

Updated at

2022-09-06 16:09:39 UTC

NP-MRD ID

NP0234241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid

Description

Bagougeramine B belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. Based on a literature review very few articles have been published on Bagougeramine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218092D          

 43 44  0  0  1  0            999 V2000
   -9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    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
  3  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 13  1  0  0  0  0
 13 14  1  4  0  0  0
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 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
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 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062218092D          

 43 44  0  0  1  0            999 V2000
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   -6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    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
  3  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 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  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0234241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCC(O)=N[C@H](CNC(N)=N)C(O)=N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=NCCCNCCCCN)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)/t13-,16+,17+,18-,19+,22-/m1/s1

> <INCHI_KEY>
LCASODQCASDDLN-WEYBRJQASA-N

> <FORMULA>
C24H44N12O7

> <MOLECULAR_WEIGHT>
612.693

> <EXACT_MASS>
612.345591805

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.99545097692373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-N-{3-[(4-aminobutyl)amino]propyl}-3-{[(2R)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboximidic acid

> <JCHEM_LOGP>
-12.318229971920266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.246835250110113

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6840605468492638

> <JCHEM_PKA_STRONGEST_BASIC>
11.995785894595352

> <JCHEM_POLAR_SURFACE_AREA>
319.12000000000006

> <JCHEM_REFRACTIVITY>
175.56959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-N-{3-[(4-aminobutyl)amino]propyl}-3-{[(2R)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -16.004   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.337   3.080   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0     -14.670   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.669   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.336   2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0     -12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -12.003  -8.470   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -12.003 -13.090   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -13.337 -10.780   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38                                                            
CONECT   40   31   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   16   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₄N₁₂O₇

Average Mass

612.6930 Da

Monoisotopic Mass

612.34559 Da

IUPAC Name

(2S,3S,4S,5R,6R)-N-{3-[(4-aminobutyl)amino]propyl}-3-{[(2R)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNCC(O)=N[C@H](CNC(N)=N)C(O)=N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=NCCCNCCCCN)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)/t13-,16+,17+,18-,19+,22-/m1/s1

InChI Key

LCASODQCASDDLN-WEYBRJQASA-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 hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid glycopeptides

Alternative Parents

Substituents

Hybrid glycopeptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Oxane
Pyran
Pyrimidine
Imidolactam
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
1,2-diol
Guanidine
Secondary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Amine
Alcohol
Primary amine
Organic nitrogen compound
Organic oxygen compound
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	-12	ChemAxon
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	319.12 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	175.57 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017788

Chemspider ID

153316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid (NP0234241)

MOL for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

3D MOL for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

3D SDF for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

3D-SDF for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

PDB for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

3D PDB for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

SMILES for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

INCHI for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

Structure for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)

3D Structure for NP0234241 ((2s,3s,4s,5r,6r)-n-{3-[(4-aminobutyl)amino]propyl}-3-{[(2r)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid)