NP-MRD: Showing NP-Card for {[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid (NP0245977)

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Record Information

Version

2.0

Created at

2022-09-07 07:16:05 UTC

Updated at

2022-09-07 07:16:05 UTC

NP-MRD ID

NP0245977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid

Description

DTXSID10891345 belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. {[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid is found in Streptomyces glebosus. Based on a literature review very few articles have been published on DTXSID10891345.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209162D          

 40 42  0  0  1  0            999 V2000
    5.8426   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6603   -0.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
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  9  8  1  1  0  0  0
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 19 21  1  0  0  0  0
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  9 24  1  0  0  0  0
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  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
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  4 33  1  0  0  0  0
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 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072209162D          

 40 42  0  0  1  0            999 V2000
    5.8426   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6221   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2932   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6317   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.6369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6056    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    0.8918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1749    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4011    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0245977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC(O)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
RQLDKUSQKQMFCN-DOOXDOMHSA-N

> <FORMULA>
C21H39N5O14

> <MOLECULAR_WEIGHT>
585.564

> <EXACT_MASS>
585.249350956

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.06146284455282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid

> <JCHEM_LOGP>
-7.608840639133972

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.061613169115063

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.807626259489173

> <JCHEM_PKA_STRONGEST_BASIC>
11.189671954047123

> <JCHEM_POLAR_SURFACE_AREA>
326.00000000000006

> <JCHEM_REFRACTIVITY>
147.11520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(1S,2S,3S,4S,5R,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.906  -1.427   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.442  -1.903   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.297  -0.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.833  -1.348   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.512  -2.854   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.477  -6.041   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.287  -8.532   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.914  -7.126   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.009  -5.880   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       9.445  -6.965   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.035 -11.346   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.972 -11.668   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.440 -11.829   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.814 -13.236   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.535 -10.583   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.161  -9.176   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.414  -6.363   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.046  -1.083   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.558  -1.083   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.774   0.242   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.688  -0.317   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.008   1.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.864   2.219   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.399   1.743   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.473   1.665   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.793   3.171   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.617   0.634   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.082   1.110   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25                                                  
CONECT   25   24                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    6   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉N₅O₁₄

Average Mass

585.5640 Da

Monoisotopic Mass

585.24935 Da

IUPAC Name

{[(1S,2S,3S,4S,5R,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC(O)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO

InChI Identifier

InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,21+/m0/s1

InChI Key

RQLDKUSQKQMFCN-DOOXDOMHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces glebosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carbamic acid ester
Secondary alcohol
Carbonic acid derivative
Guanidine
1,2-aminoalcohol
Acetal
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Carboximidamide
Organoheterocyclic compound
Oxacycle
Secondary aliphatic amine
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-7.6	ChemAxon
pKa (Strongest Acidic)	-4.8	ChemAxon
pKa (Strongest Basic)	11.19	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	326 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.12 m³·mol⁻¹	ChemAxon
Polarizability	55.06 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

59044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid (NP0245977)

MOL for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

3D MOL for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

3D SDF for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

3D-SDF for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

PDB for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

3D PDB for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

SMILES for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

INCHI for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

Structure for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)

3D Structure for NP0245977 ({[(1s,2s,3s,4s,5r,6r)-3-carbamimidamido-4-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]oxy}methanimidic acid)