Np mrd loader

Showing NP-Card for GDP-D-Rhamnose (NP0334691)

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Record Information
Version2.0
Created at2024-09-10 19:32:43 UTC
Updated at2024-09-10 19:32:43 UTC
NP-MRD IDNP0334691
Secondary Accession NumbersNone
Natural Product Identification
Common NameGDP-D-Rhamnose
DescriptionGDP-D-Rhamnose, also known as GDP-a-D-rhamnose, 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. GDP-D-Rhamnose is an extremely weak basic (essentially neutral) compound (based on its pKa). GDP-D-Rhamnose exists in all living organisms, ranging from bacteria to humans.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334691 (GDP-D-Rhamnose)


  Mrv0541 02231219102D          

 38 41  0  0  1  0            999 V2000
   11.5613  -12.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444  -13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414  -13.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554  -12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723  -11.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753  -12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8906  -11.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7620  -11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9472  -11.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255  -12.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7541  -13.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5689  -13.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9438  -12.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3608  -11.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588  -12.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2776  -13.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0925  -12.9661    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6114  -13.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4263  -13.4789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7223  -12.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9452  -14.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7601  -13.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3885  -12.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737  -12.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9074  -12.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -14.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0939  -14.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3899  -13.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8710  -13.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0561  -13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2048  -13.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1671  -12.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6127  -15.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829  -15.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922  -11.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305  -14.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705  -13.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431  -14.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  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
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  6  0  0  0
 27 33  1  6  0  0  0
 26 34  1  6  0  0  0
  6 35  2  0  0  0  0
  2 36  1  0  0  0  0
 11 37  1  1  0  0  0
 12 38  1  1  0  0  0
M  END
Download

3D MOL for NP0334691 (GDP-D-Rhamnose)

Download
3D SDF for NP0334691 (GDP-D-Rhamnose)

  Mrv0541 02231219102D          

 38 41  0  0  1  0            999 V2000
   11.5613  -12.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444  -13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414  -13.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554  -12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723  -11.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753  -12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8906  -11.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7620  -11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9472  -11.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255  -12.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7541  -13.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5689  -13.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9438  -12.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3608  -11.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588  -12.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2776  -13.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0925  -12.9661    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6114  -13.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4263  -13.4789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7223  -12.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9452  -14.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7601  -13.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3885  -12.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737  -12.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9074  -12.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -14.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0939  -14.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3899  -13.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8710  -13.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0561  -13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2048  -13.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1671  -12.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6127  -15.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829  -15.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922  -11.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305  -14.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705  -13.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431  -14.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  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
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  6  0  0  0
 27 33  1  6  0  0  0
 26 34  1  6  0  0  0
  6 35  2  0  0  0  0
  2 36  1  0  0  0  0
 11 37  1  1  0  0  0
 12 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
LQEBEXMHBLQMDB-GDJBGNAASA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
49.224163901780074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.7230633656666665

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1563234279265378

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326081545321754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934705615424033

> <JCHEM_POLAR_SURFACE_AREA>
307.2

> <JCHEM_REFRACTIVITY>
116.53419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334691 (GDP-D-Rhamnose)
Download
PDB for NP0334691 (GDP-D-Rhamnose)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      21.581 -23.889   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      22.670 -24.979   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      24.157 -24.581   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      24.557 -23.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.468 -22.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.981 -22.402   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      25.929 -22.396   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      25.689 -20.874   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      24.168 -20.633   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      27.301 -23.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.541 -24.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.062 -24.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.762 -23.486   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.673 -22.397   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.283 -23.246   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.252 -24.443   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      33.773 -24.203   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      34.741 -25.401   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      36.262 -25.161   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      36.815 -23.723   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      37.231 -26.358   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      38.752 -26.118   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      34.325 -22.766   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.804 -23.006   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      35.294 -23.963   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      39.721 -27.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.242 -27.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.794 -25.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.826 -24.440   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      39.305 -24.680   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      43.316 -25.397   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.379 -23.003   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.210 -28.272   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.168 -28.752   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.892 -21.313   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      22.270 -26.466   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      26.452 -25.705   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      29.760 -26.231   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   35                                                  
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   26   30                                                  
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   22   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   22                                                       
CONECT   31   28                                                            
CONECT   32   29                                                            
CONECT   33   27                                                            
CONECT   34   26                                                            
CONECT   35    6                                                            
CONECT   36    2                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0334691 (GDP-D-Rhamnose)
Download
SMILES for NP0334691 (GDP-D-Rhamnose)
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0334691 (GDP-D-Rhamnose)
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
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Synonyms
ValueSource
GDP-6-Deoxy-D-mannoseChEBI
GDP-6-Deoxy-alpha-D-mannoseKegg
GDP-alpha-D-RhamnoseKegg
GDP-6-Deoxy-a-D-mannoseGenerator
GDP-6-Deoxy-α-D-mannoseGenerator
GDP-a-D-RhamnoseGenerator
GDP-Α-D-rhamnoseGenerator
GDP-6-Deoxy-alpha-delta-mannoseHMDB
GDP-6-Deoxy-delta-mannoseHMDB
GDP-delta-RhamnoseHMDB
Guanosine-5-diphosphate-rhamnoseHMDB
GDP-RhamnoseHMDB
Guanosine diphosphate rhamnoseHMDB
Guanosine-5'-diphosphoric acid-rhamnoseHMDB
GDP-D-RhamnoseChEBI
Chemical FormulaC16H25N5O15P2
Average Mass589.3417 Da
Monoisotopic Mass589.08224 Da
IUPAC Name[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid
Traditional Name{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
InChI KeyLQEBEXMHBLQMDB-GDJBGNAASA-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 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-oxopurine
    • 

  • Hypoxanthine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Monoalkyl phosphate
    • 

  • Pyrimidone
    • 

  • Pyrimidine
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous amide
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Alcohol
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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-1.5ALOGPS
logP-3.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area307.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity116.53 m³·mol⁻¹ChemAxon
Polarizability49.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0001499  
DrugBank IDDB02547  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022658  
KNApSAcK IDNot Available
Chemspider ID388945  
KEGG Compound IDC03117  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6283  
PubChem Compound439912  
PDB IDNot Available
ChEBI ID17661  
Good Scents IDNot Available
References
General ReferencesNot Available