NP-MRD: Showing NP-Card for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid (NP0149360)

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Record Information

Version

2.0

Created at

2022-09-02 05:14:10 UTC

Updated at

2022-09-02 05:14:10 UTC

NP-MRD ID

NP0149360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid

Description

Flavitan, also known as FAD, belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid is found in Eremothecium ashbyi, Homo sapiens and Mus musculus. Flavitan is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121517402D          

 53 58  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  1  0  0  0  0
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  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 04121517402D          

 53 58  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007  -11.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077  -11.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202  -10.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407  -10.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -9.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -9.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432  -12.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307  -12.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828  -13.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364  -13.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764  -14.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576  -12.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713  -12.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176  -11.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -12.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 40 49  1  0  0  0  0
 43 49  1  0  0  0  0
 14 50  1  0  0  0  0
  4 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC3=C(N)N=CN=C13)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)

> <INCHI_KEY>
VWWQXMAJTJZDQX-UHFFFAOYSA-N

> <FORMULA>
C27H33N9O15P2

> <MOLECULAR_WEIGHT>
785.557

> <EXACT_MASS>
785.157135395

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.98985197611835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-5.519642589492041

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.26267939786929

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8570034386965757

> <JCHEM_PKA_STRONGEST_BASIC>
4.953510963984425

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavin adenine dinucleotide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       2.667 -13.860   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       1.127 -13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.207 -13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       1.334 -16.170   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0       0.564 -14.836   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.104 -17.504   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.495 -20.782   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.001 -21.102   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.771 -19.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.303 -19.607   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.741 -18.624   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.061 -17.117   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -3.627 -22.509   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.857 -23.842   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.888 -24.987   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.295 -24.360   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.702 -24.987   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -6.863 -26.518   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -7.947 -24.082   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.786 -22.550   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -6.380 -21.924   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -5.134 -22.829   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   33   39                                                  
CONECT   39   38                                                            
CONECT   40   35   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   40   43                                                  
CONECT   50   14    4   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
FAD	MeSH
Dinucleotide, flavin-adenine	MeSH
Flavin adenine dinucleotide	MeSH
Flavin-adenine dinucleotide	MeSH
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentyl)oxy]phosphoryl}oxy)phosphinate	Generator

Chemical Formula

C₂₇H₃₃N₉O₁₅P₂

Average Mass

785.5570 Da

Monoisotopic Mass

785.15714 Da

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

Traditional Name

flavin adenine dinucleotide

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC3=C(N)N=CN=C13)C1=NC(=O)NC(=O)C1=N2

InChI Identifier

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)

InChI Key

VWWQXMAJTJZDQX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eremothecium ashbyi	LOTUS Database	35616633
Homo sapiens	LOTUS Database	35616633
Mus musculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
(3'->5')-dinucleotide
(3'->5')-dinucleotide or analogue
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Flavin
Pentose phosphate
Pentose-5-phosphate
Isoalloxazine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pteridine
6-aminopurine
Diazanaphthalene
Quinoxaline
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Benzenoid
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyrazine
Tetrahydrofuran
Azole
Vinylogous amide
Heteroaromatic compound
Imidazole
Secondary alcohol
Lactam
Polyol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.78	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	356.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	70.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid (NP0149360)

MOL for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

3D MOL for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

3D SDF for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

3D-SDF for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

PDB for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

3D PDB for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

SMILES for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

INCHI for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

Structure for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)

3D Structure for NP0149360 ([5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2,3,4-trihydroxy-5-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentyl)oxy)phosphoryl]oxy)phosphinic acid)