Np mrd loader

Showing NP-Card for UDP-L-iduronate (NP0334813)

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Record Information
Version2.0
Created at2024-09-10 20:04:27 UTC
Updated at2024-09-10 20:04:27 UTC
NP-MRD IDNP0334813
Secondary Accession NumbersNone
Natural Product Identification
Common NameUDP-L-iduronate
DescriptionUDP-L-iduronate belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. UDP-L-iduronate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334813 (UDP-L-iduronate)


  Mrv0541 02241203552D          

 37 39  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7214  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0070  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -15.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5780  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -16.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649  -14.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083  -14.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8090  -13.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765  -14.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6160  -12.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0285  -13.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6480  -15.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490  -13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516  -12.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667  -11.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7721  -12.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8022  -10.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076  -11.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -10.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462  -11.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -9.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636  -14.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  2  9  1  6  0  0  0
  1 10  1  6  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 13 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 20 19  1  1  0  0  0
 22 25  1  6  0  0  0
 24 26  1  6  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 23 27  1  1  0  0  0
 33 28  2  0  0  0  0
 34 32  2  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
Download

3D MOL for NP0334813 (UDP-L-iduronate)

Download
3D SDF for NP0334813 (UDP-L-iduronate)

  Mrv0541 02241203552D          

 37 39  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7214  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0070  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -15.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5780  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -16.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649  -14.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083  -14.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8090  -13.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765  -14.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6160  -12.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0285  -13.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6480  -15.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490  -13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516  -12.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667  -11.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7721  -12.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8022  -10.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076  -11.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -10.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462  -11.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -9.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636  -14.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  2  9  1  6  0  0  0
  1 10  1  6  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 13 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 20 19  1  1  0  0  0
 22 25  1  6  0  0  0
 24 26  1  6  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 23 27  1  1  0  0  0
 33 28  2  0  0  0  0
 34 32  2  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1

> <INCHI_KEY>
HDYANYHVCAPMJV-NTWGTYGRSA-N

> <FORMULA>
C15H22N2O18P2

> <MOLECULAR_WEIGHT>
580.2853

> <EXACT_MASS>
580.034284934

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
45.136698465752296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.676333540666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9010149783374013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716401031397627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73201272403137

> <JCHEM_POLAR_SURFACE_AREA>
308.60999999999996

> <JCHEM_REFRACTIVITY>
106.32319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-6-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334813 (UDP-L-iduronate)
Download
PDB for NP0334813 (UDP-L-iduronate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      14.413 -26.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.413 -28.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.080 -26.087   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.080 -29.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.746 -26.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.746 -28.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.412 -29.167   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.080 -30.707   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.747 -29.167   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.747 -26.087   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      17.081 -26.857   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      17.851 -25.523   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.414 -27.627   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.311 -28.191   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      19.748 -26.857   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      20.518 -28.191   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.978 -25.523   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.082 -26.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.415 -26.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.749 -26.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.910 -24.555   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.156 -26.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.417 -24.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.187 -25.569   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.476 -28.220   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      27.718 -25.730   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      26.043 -22.828   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      25.138 -21.582   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.575 -22.667   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      25.764 -20.175   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      28.201 -21.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.296 -20.015   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.606 -21.743   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      27.922 -18.608   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.412 -26.087   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.079 -26.857   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.412 -24.547   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6   35                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2                                                            
CONECT   10    1   11                                                       
CONECT   11   12   13   14   10                                             
CONECT   12   11                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   16   17   18   13                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   21   22   19                                                  
CONECT   21   20   23                                                       
CONECT   22   20   24   25                                                  
CONECT   23   21   24   27                                                  
CONECT   24   22   23   26                                                  
CONECT   25   22                                                            
CONECT   26   24                                                            
CONECT   27   28   29   23                                                  
CONECT   28   27   30   33                                                  
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   32                                                       
CONECT   32   30   31   34                                                  
CONECT   33   28                                                            
CONECT   34   32                                                            
CONECT   35   36   37    5                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0334813 (UDP-L-iduronate)
Download
SMILES for NP0334813 (UDP-L-iduronate)
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
Download
INCHI for NP0334813 (UDP-L-iduronate)
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1
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View in JSmol
Synonyms
ValueSource
UDP-L-Iduronic acidGenerator
UDP-Glucuronic acidHMDB
UDP-b-L-IduronateGenerator
UDP-b-L-Iduronic acidGenerator
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UDP-Β-L-iduronic acidGenerator
Chemical FormulaC15H22N2O18P2
Average Mass580.2853 Da
Monoisotopic Mass580.03428 Da
IUPAC Name(2R,3S,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2R,3S,4S,5R,6R)-6-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
InChI Identifier
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1
InChI KeyHDYANYHVCAPMJV-NTWGTYGRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassPyrimidine nucleotides  
Sub ClassPyrimidine nucleotide sugars  
Direct ParentPyrimidine nucleotide sugars  
Alternative Parents
Substituents
  • Pyrimidine nucleotide sugar
    • 

  • Pyrimidine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Beta-hydroxy acid
    • 

  • Monoalkyl phosphate
    • 

  • Pyrimidone
    • 

  • Hydropyrimidine
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Phosphoric acid ester
    • 

  • Pyran
    • 

  • Pyrimidine
    • 

  • Alkyl phosphate
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Urea
    • 

  • Lactam
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-1.2ALOGPS
logP-4.7ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area308.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.32 m³·mol⁻¹ChemAxon
Polarizability45.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0012304  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028927  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02330  
BioCyc IDCPD-223  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15592259  
PDB IDNot Available
ChEBI ID88243  
Good Scents IDNot Available
References
General References