Np mrd loader

Showing NP-Card for UDP-N-acetyl-D-mannosamine (NP0339186)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 20:15:42 UTC
Updated at2024-09-11 20:15:43 UTC
NP-MRD IDNP0339186
Secondary Accession NumbersNone
Natural Product Identification
Common NameUDP-N-acetyl-D-mannosamine
DescriptionUDP-N-acetyl-D-mannosamine, also known as UDP acetylgalactosamine, 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-N-acetyl-D-mannosamine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339186 (UDP-N-acetyl-D-mannosamine)


  Mrv1652303102016492D          

 39 41  0  0  1  0            999 V2000
   13.2353   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   -8.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -10.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -10.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3787   -9.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -11.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3787  -11.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -11.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -12.3310    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -13.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064  -13.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -12.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189  -14.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -13.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -14.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774  -15.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2911  -16.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842  -16.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0717  -15.4961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2512  -15.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237  -14.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4522  -14.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486  -16.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335  -17.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980  -18.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775  -18.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419  -19.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926  -17.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432  -16.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
Download

3D MOL for NP0339186 (UDP-N-acetyl-D-mannosamine)

Download
3D SDF for NP0339186 (UDP-N-acetyl-D-mannosamine)

  Mrv1652303102016492D          

 39 41  0  0  1  0            999 V2000
   13.2353   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   -8.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -10.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -10.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3787   -9.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -11.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3787  -11.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -11.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -12.3310    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -13.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064  -13.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -12.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189  -14.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -13.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -14.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774  -15.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2911  -16.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842  -16.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0717  -15.4961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2512  -15.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237  -14.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4522  -14.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486  -16.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335  -17.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980  -18.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775  -18.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419  -19.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926  -17.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432  -16.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-IUPDHGCPSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14680972561175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339186 (UDP-N-acetyl-D-mannosamine)
Download
PDB for NP0339186 (UDP-N-acetyl-D-mannosamine)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      24.706 -16.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.372 -16.858   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.039 -16.088   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      23.372 -18.398   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.706 -19.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.040 -18.398   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.040 -16.858   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.373 -19.168   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      28.707 -18.398   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.373 -20.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.707 -21.478   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.707 -23.018   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.040 -21.478   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.706 -20.708   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.372 -21.478   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      23.372 -23.018   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      21.832 -23.018   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.912 -23.018   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.372 -24.558   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      22.039 -25.328   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      21.268 -23.994   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.809 -26.662   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.705 -26.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.705 -27.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.371 -28.408   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.210 -29.939   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.704 -30.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.934 -28.926   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.402 -28.765   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.964 -27.781   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.644 -26.275   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      17.077 -31.667   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.983 -32.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.356 -34.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.825 -34.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.198 -35.887   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      14.920 -33.234   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      15.546 -31.827   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.641 -30.582   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   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   25   28   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   32   37   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Download
3D PDB for NP0339186 (UDP-N-acetyl-D-mannosamine)
Download
SMILES for NP0339186 (UDP-N-acetyl-D-mannosamine)
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O
Download
INCHI for NP0339186 (UDP-N-acetyl-D-mannosamine)
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1
Download
View in JSmol
Synonyms
ValueSource
Uridine diphosphate N-acetylgalactosamineHMDB
Uridine-diphosphate-N-acetylgalactosamineHMDB
Uridine-diphosphate-N-acetylglucosamineHMDB
Diphosphate N-acetylgalactosamine, uridineHMDB
UDP AcetylgalactosamineHMDB
Acetylgalactosamine, UDPHMDB
Uridine diphosphate N acetylgalactosamineHMDB
N-Acetylgalactosamine, uridine diphosphateHMDB
Chemical FormulaC17H27N3O17P2
Average Mass607.3537 Da
Monoisotopic Mass607.08157 Da
IUPAC Name[({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
Traditional Name{[(2S,3R,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O
InChI Identifier
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1
InChI KeyLFTYTUAZOPRMMI-IUPDHGCPSA-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
    • 

  • N-acyl-alpha-hexosamine
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Pyrimidone
    • 

  • Monoalkyl phosphate
    • 

  • Hydropyrimidine
    • 

  • Monosaccharide
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Phosphoric acid ester
    • 

  • Pyrimidine
    • 

  • Alkyl phosphate
    • 

  • Vinylogous amide
    • 

  • Acetamide
    • 

  • Tetrahydrofuran
    • 

  • Heteroaromatic compound
    • 

  • Urea
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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-1.4ALOGPS
logP-5.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area300.41 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.56 m³·mol⁻¹ChemAxon
Polarizability51.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0013112  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029289  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01170  
BioCyc IDUDP-MANNAC  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481607  
PDB IDNot Available
ChEBI ID16287  
Good Scents IDNot Available
References
General ReferencesNot Available