NP-MRD: Showing NP-Card for n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid (NP0226962)

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Record Information

Version

2.0

Created at

2022-09-06 06:09:32 UTC

Updated at

2022-09-06 06:09:33 UTC

NP-MRD ID

NP0226962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid

Description

N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid 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 N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208092D          

 44 46  0  0  0  0            999 V2000
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    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
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    9.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    9.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    9.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  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  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 34 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv1652309062208092D          

 44 46  0  0  0  0            999 V2000
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    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
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    9.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    9.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    9.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  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  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 34 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC=CCCCCCCCC(O)=NCC(O)=NC1C(O)C(O)C(NC2=C3N=CNC3=NC=N2)OC1C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h5,7,17-20,23,25-27,30,38-39,42-43H,3-4,6,8-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)

> <INCHI_KEY>
MHXSLJSEZYHPNN-UHFFFAOYSA-N

> <FORMULA>
C30H49N7O7

> <MOLECULAR_WEIGHT>
619.764

> <EXACT_MASS>
619.369346946

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43563524860673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid

> <JCHEM_LOGP>
2.3054884410297567

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.817270874105009

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6318486787082462

> <JCHEM_PKA_STRONGEST_BASIC>
4.139176130394959

> <JCHEM_POLAR_SURFACE_AREA>
221.81999999999996

> <JCHEM_REFRACTIVITY>
166.16959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9H-purin-6-ylamino)oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic 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     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.667  13.860   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.000  13.860   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.334  16.170   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.320  18.446   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.852  18.607   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.478  17.200   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668  11.550   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   34                                                  
CONECT   39   28   40                                                       
CONECT   40   39   23   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidate	Generator

Chemical Formula

C₃₀H₄₉N₇O₇

Average Mass

619.7640 Da

Monoisotopic Mass

619.36935 Da

IUPAC Name

N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid

Traditional Name

N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9H-purin-6-ylamino)oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC=CCCCCCCCC(O)=NCC(O)=NC1C(O)C(O)C(NC2=C3N=CNC3=NC=N2)OC1C(O)CO

InChI Identifier

InChI=1S/C30H49N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h5,7,17-20,23,25-27,30,38-39,42-43H,3-4,6,8-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)

InChI Key

MHXSLJSEZYHPNN-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
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Imidolactam
Monosaccharide
Pyrimidine
Oxane
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.31	ChemAxon
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	221.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	166.17 m³·mol⁻¹	ChemAxon
Polarizability	69.44 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

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

72973073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid (NP0226962)

MOL for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

3D MOL for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

3D SDF for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

3D-SDF for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

PDB for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

3D PDB for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

SMILES for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

INCHI for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

Structure for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)

3D Structure for NP0226962 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidic acid)