Np mrd loader

Showing NP-Card for ADP-α-D-glucose (NP0339874)

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Record Information
Version2.0
Created at2024-09-11 23:58:49 UTC
Updated at2024-09-11 23:58:50 UTC
NP-MRD IDNP0339874
Secondary Accession NumbersNone
Natural Product Identification
Common NameADP-α-D-glucose
DescriptionADP-α-D-glucose belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on ADP-α-D-glucose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339874 (ADP-α-D-glucose)


  Mrv2104 05272302312D          

 38 41  0  0  0  0            999 V2000
    3.4753    7.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    7.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    5.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    6.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.0847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    5.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6835    5.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    6.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    8.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    7.5813    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  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
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  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  2  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  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  2  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
  9 33  2  0  0  0  0
  9 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  CHG  2  32  -1  34  -1
M  END
Download

3D MOL for NP0339874 (ADP-α-D-glucose)

Download
3D SDF for NP0339874 (ADP-α-D-glucose)

  Mrv2104 05272302312D          

 38 41  0  0  0  0            999 V2000
    3.4753    7.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    7.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    5.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    6.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.0847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    5.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6835    5.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    6.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    8.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    7.5813    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  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
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  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  2  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  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  2  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
  9 33  2  0  0  0  0
  9 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  CHG  2  32  -1  34  -1
M  END
> <DATABASE_ID>
NP0339874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2

> <INCHI_KEY>
WFPZSXYXPSUOPY-UHFFFAOYNA-L

> <FORMULA>
C16H23N5O15P2

> <MOLECULAR_WEIGHT>
587.329

> <EXACT_MASS>
587.067686216

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.32878330721119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

> <JCHEM_LOGP>
-6.899021641801548

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1889496244960336

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7305957006552422

> <JCHEM_PKA_STRONGEST_BASIC>
4.928856640837636

> <JCHEM_POLAR_SURFACE_AREA>
317.4100000000001

> <JCHEM_REFRACTIVITY>
114.84239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339874 (ADP-α-D-glucose)
Download
PDB for NP0339874 (ADP-α-D-glucose)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.487  14.472   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.518  13.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.024  13.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.055  12.503   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.579  11.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.072  10.719   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.042  11.863   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.596   9.254   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       6.090   8.934   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       4.584   8.614   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       4.108   7.149   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       3.632   5.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.126   5.364   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650   3.899   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.555   2.654   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.185   1.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.185   3.424   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.061   4.329   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.061   0.978   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.924  -4.383   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.572   6.673   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.643   7.625   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0       6.410   7.427   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.770  10.440   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      10.609   9.894   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.561  12.824   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.500  15.112   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.981  14.152   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   33   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   31   32                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16   22   30                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   22                                                  
CONECT   29   28   30                                                       
CONECT   30   29   21                                                       
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    5                                                            
CONECT   36    4                                                            
CONECT   37    3                                                            
CONECT   38    1                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0339874 (ADP-α-D-glucose)
Download
SMILES for NP0339874 (ADP-α-D-glucose)
NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Download
INCHI for NP0339874 (ADP-α-D-glucose)
InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H23N5O15P2
Average Mass587.3290 Da
Monoisotopic Mass587.06769 Da
IUPAC Name[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate
Traditional Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate
CAS Registry NumberNot Available
SMILES
NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2
InChI KeyWFPZSXYXPSUOPY-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassPurine nucleotides  
Sub ClassPurine nucleotide sugars  
Direct ParentPurine nucleotide sugars  
Alternative Parents
Substituents
  • Purine nucleotide sugar
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Purine ribonucleoside monophosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Primary alcohol
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-6.9ChemAxon
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area317.41 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity114.84 m³·mol⁻¹ChemAxon
Polarizability49.33 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available