NP-MRD: Showing NP-Card for (2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid (NP0191265)

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Record Information

Version

2.0

Created at

2022-09-04 08:09:40 UTC

Updated at

2022-09-04 08:09:40 UTC

NP-MRD ID

NP0191265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid

Description

Leucylblasticidin S belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on Leucylblasticidin S.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210092D          

 38 39  0  0  1  0            999 V2000
    4.5375   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -3.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -8.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -8.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0125   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -8.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5375   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
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 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

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   -4.6609   -1.1401   -0.2782 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4403    3.0579   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042210092D          

 38 39  0  0  1  0            999 V2000
    4.5375   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125   -9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191265

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/t13-,14-,15-,18+,19-/m0/s1

> <INCHI_KEY>
CMEAFYGYVWZYDO-QERJWTBHSA-N

> <FORMULA>
C23H37N9O6

> <MOLECULAR_WEIGHT>
535.606

> <EXACT_MASS>
535.286679947

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13864712524139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-3-{[(3S)-3-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

> <JCHEM_LOGP>
-3.8582988107015934

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.154139033636393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8425497729865374

> <JCHEM_PKA_STRONGEST_BASIC>
12.078377971106347

> <JCHEM_POLAR_SURFACE_AREA>
250.51999999999995

> <JCHEM_REFRACTIVITY>
159.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-3-{[(3S)-3-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470  -7.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -7.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -5.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -8.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -8.525   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.850  -7.192   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.850  -9.859   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310  -9.859   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.620 -11.193   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.850 -12.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310 -12.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540 -13.860   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000 -13.860   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.770 -12.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770 -15.194   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000 -16.527   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -2.310 -15.194   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.620 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.930 -12.526   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.930 -15.194   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.470 -15.194   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.780 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550 -15.194   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.090 -15.194   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.860 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.400 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.170 -15.194   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      17.710 -15.194   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      15.400 -16.527   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.860 -16.527   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.090 -17.861   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.780 -16.527   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.240 -16.527   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.470 -17.861   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.930 -17.861   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.240 -19.195   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   25   35                                                       
CONECT   35   34   22   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇N₉O₆

Average Mass

535.6060 Da

Monoisotopic Mass

535.28668 Da

IUPAC Name

(2S,3S,6R)-3-{[(3S)-3-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

Traditional Name

(2S,3S,6R)-3-{[(3S)-3-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N)C(O)=N[C@@H](CCN(C)C(N)=N)CC(O)=N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/t13-,14-,15-,18+,19-/m0/s1

InChI Key

CMEAFYGYVWZYDO-QERJWTBHSA-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 hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Substituents

Hydroxypyrimidine
Hydropyrimidine
Pyran
Heteroaromatic compound
Amino acid or derivatives
Guanidine
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Amine
Primary aliphatic amine
Imine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	-3.9	ChemAxon
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	12.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	250.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.85 m³·mol⁻¹	ChemAxon
Polarizability	55.14 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15594886

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,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid (NP0191265)

MOL for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

3D MOL for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

3D SDF for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

3D-SDF for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

PDB for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

3D PDB for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

SMILES for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

INCHI for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

Structure for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)

3D Structure for NP0191265 ((2s,3s,6r)-3-{[(3s)-3-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-5-(n-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-iminopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid)