Np mrd loader

Showing NP-Card for GDP-guluronate (NP0339902)

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Record Information
Version2.0
Created at2024-09-12 00:07:56 UTC
Updated at2024-09-12 00:07:56 UTC
NP-MRD IDNP0339902
Secondary Accession NumbersNone
Natural Product Identification
Common NameGDP-guluronate
DescriptionGDP-guluronate belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on GDP-guluronate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339902 (GDP-guluronate)


  Mrv2104 05272302402D          

 40 42  0  0  0  0            999 V2000
  -11.2743    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9888   -0.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5598   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5598   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -0.7508    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8605    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -0.7508    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2566    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    2.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    3.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    2.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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
 23 29  1  0  0  0  0
 28 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 39  1  0  0  0  0
M  CHG  2  15  -1  19  -1
M  END
Download

3D MOL for NP0339902 (GDP-guluronate)

Download
3D SDF for NP0339902 (GDP-guluronate)

  Mrv2104 05272302402D          

 40 42  0  0  0  0            999 V2000
  -11.2743    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9888   -0.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5598   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5598   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -0.7508    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8605    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -0.7508    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2566    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    2.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    3.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    2.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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
 23 29  1  0  0  0  0
 28 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 39  1  0  0  0  0
M  CHG  2  15  -1  19  -1
M  END
> <DATABASE_ID>
NP0339902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC2=C(N=CN2C2OC(COP([O-])(=O)OP([O-])(=O)OC(=O)C(O)C(O)C(O)C(O)C=O)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2

> <INCHI_KEY>
JMGRTSWUCIVEIG-UHFFFAOYNA-L

> <FORMULA>
C16H21N5O17P2

> <MOLECULAR_WEIGHT>
617.311

> <EXACT_MASS>
617.041865392

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.706239014390775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)[(2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy]phosphinate

> <JCHEM_LOGP>
-6.133430054333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.022963375079927

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.272586910947016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689776791630394

> <JCHEM_POLAR_SURFACE_AREA>
357.99999999999994

> <JCHEM_REFRACTIVITY>
117.8443

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy((2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy)phosphinate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339902 (GDP-guluronate)
Download
PDB for NP0339902 (GDP-guluronate)
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     -21.045   0.702   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -22.379  -0.068   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -19.712  -0.068   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -19.712  -1.608   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -18.378   0.702   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -18.378   2.242   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -17.044  -0.068   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -17.044  -1.608   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -15.711   0.702   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -15.711   2.242   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -14.377  -0.068   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -14.377  -1.608   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -13.043   0.702   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0     -11.710  -0.068   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0     -12.480  -1.402   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0     -10.940   1.266   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.376  -0.838   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -9.042  -0.068   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -8.272  -1.402   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -9.812   1.266   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.709   0.702   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.375  -0.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.041   0.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.880   2.234   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.025   3.264   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.374   2.554   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.748   3.961   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.604   1.220   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.634   0.076   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.072   1.059   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.302  -0.274   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.204   0.046   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.365   1.577   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.042   2.204   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.203   3.735   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.043   4.640   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.882   6.172   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.450   4.014   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.611   2.483   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.018   1.856   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   23                                                       
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   30   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   33                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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3D PDB for NP0339902 (GDP-guluronate)
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SMILES for NP0339902 (GDP-guluronate)
NC1=NC2=C(N=CN2C2OC(COP([O-])(=O)OP([O-])(=O)OC(=O)C(O)C(O)C(O)C(O)C=O)C(O)C2O)C(=O)N1
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INCHI for NP0339902 (GDP-guluronate)
InChI=1/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2
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Synonyms
ValueSource
GDP-Guluronic acidGenerator
Chemical FormulaC16H21N5O17P2
Average Mass617.3110 Da
Monoisotopic Mass617.04187 Da
IUPAC Name({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)[(2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy]phosphinate
Traditional Name{[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy((2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy)phosphinate
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N=CN2C2OC(COP([O-])(=O)OP([O-])(=O)OC(=O)C(O)C(O)C(O)C(O)C=O)C(O)C2O)C(=O)N1
InChI Identifier
InChI=1/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2
InChI KeyJMGRTSWUCIVEIG-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 ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassPurine nucleotides  
Sub ClassPurine ribonucleotides  
Direct ParentPurine ribonucleoside diphosphates  
Alternative Parents
Substituents
  • Purine ribonucleoside diphosphate
    • 

  • Purine ribonucleoside monophosphate
    • 

  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Hypoxanthine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • 6-oxopurine
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Beta-hydroxy acid
    • 

  • Aminopyrimidine
    • 

  • Acyl phosphate
    • 

  • Pyrimidone
    • 

  • Beta-hydroxy aldehyde
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  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Alpha-hydroxyaldehyde
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Imidazole
    • 

  • Secondary alcohol
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Lactam
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organic salt
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-6.1ChemAxon
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area358 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity117.84 m³·mol⁻¹ChemAxon
Polarizability50.71 ųChemAxon
Number of Rings3ChemAxon
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