NP-MRD: Showing NP-Card for Adenosine thiamine diphosphate (NP0339380)

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Record Information

Version

2.0

Created at

2024-09-11 21:32:46 UTC

Updated at

2024-09-11 21:32:47 UTC

NP-MRD ID

NP0339380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosine thiamine diphosphate

Description

Adenosine thiamine diphosphate belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Adenosine thiamine diphosphate is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016532D          

 44 48  0  0  1  0            999 V2000
   15.9484  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484  -11.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -11.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -11.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004  -10.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -9.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5752   -9.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8809   -9.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6614   -8.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4684   -8.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8040   -7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9600   -6.7271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   -7.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2063   -6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   -7.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -5.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -9.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -13.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106   -5.3060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257   -4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5052   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7873   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478   -3.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -4.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8941   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -6.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 21  1  1  0  0  0
 11 22  1  1  0  0  0
 23  1  1  0  0  0  0
 26 25  2  0  0  0  0
 20 25  1  0  0  0  0
 27 25  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 29 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 36 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
M  CHG  1  33   1
M  END


  Mrv1652303102016532D          

 44 48  0  0  1  0            999 V2000
   15.9484  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484  -11.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -11.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -11.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004  -10.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -9.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5752   -9.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8809   -9.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6614   -8.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4684   -8.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8040   -7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9600   -6.7271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   -7.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2063   -6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   -7.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -5.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -9.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -13.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106   -5.3060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257   -4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5052   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7873   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478   -3.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -4.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8941   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -6.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 21  1  1  0  0  0
 11 22  1  1  0  0  0
 23  1  1  0  0  0  0
 26 25  2  0  0  0  0
 20 25  1  0  0  0  0
 27 25  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 29 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 36 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
NP0339380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1

> <INCHI_KEY>
YLSJMTRFGUMRTH-HPXJRWHBSA-O

> <FORMULA>
C22H30N9O10P2S

> <MOLECULAR_WEIGHT>
674.54

> <EXACT_MASS>
674.131156939

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5253365097458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-8.141981058654844

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1930889460193037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8615773569983176

> <JCHEM_PKA_STRONGEST_BASIC>
5.550255047727386

> <JCHEM_POLAR_SURFACE_AREA>
277.2799999999999

> <JCHEM_REFRACTIVITY>
154.56209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

$$$$

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      29.770 -23.328   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      28.230 -23.328   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      30.540 -21.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.460 -21.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.770 -20.661   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.230 -20.661   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      32.047 -21.674   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      32.208 -20.143   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.801 -19.516   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.481 -18.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.074 -17.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      31.511 -16.866   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.235 -15.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.741 -15.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.367 -14.125   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0      33.525 -12.557   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      32.899 -13.964   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.118 -11.931   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.932 -13.184   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.152 -11.150   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.090 -14.822   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.740 -18.154   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      30.540 -24.662   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      34.492  -8.999   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      33.246  -9.905   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      32.001 -10.810   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      32.341  -8.659   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.810  -8.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.905  -7.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.373  -7.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.603  -9.068   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      27.343  -6.590   0.000  0.00  0.00           S+0
HETATM   33  N   UNK     0      26.097  -8.748   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      25.936  -7.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.229 -10.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.952  -9.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.488  -9.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.343 -10.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.167  -7.797   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      20.879  -9.857   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      21.703  -7.321   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.559  -8.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.094  -7.875   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      22.663 -11.840   0.000  0.00  0.00           N+0
CONECT    1    2    3   23                                                  
CONECT    2    1    4                                                       
CONECT    3    1    7    5                                                  
CONECT    4    2    6                                                       
CONECT    5    6    3    9                                                  
CONECT    6    4    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   13   22                                                  
CONECT   12   10   14                                                       
CONECT   13   11   14   21                                                  
CONECT   14   12   13   15                                                  
CONECT   15   14   17                                                       
CONECT   16   17   18   19   20                                             
CONECT   17   16   15                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   16   25                                                       
CONECT   21   13                                                            
CONECT   22   11                                                            
CONECT   23    1                                                            
CONECT   24   25                                                            
CONECT   25   26   20   27   24                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   31   32   29                                                  
CONECT   31   30   33   35                                                  
CONECT   32   30   34                                                       
CONECT   33   31   34   36                                                  
CONECT   34   32   33                                                       
CONECT   35   31                                                            
CONECT   36   33   37                                                       
CONECT   37   38   39   36                                                  
CONECT   38   37   40   44                                                  
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   42                                                       
CONECT   42   40   41   43                                                  
CONECT   43   42                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Adenosine thiamine diphosphoric acid	Generator

Chemical Formula

C₂₂H₃₀N₉O₁₀P₂S

Average Mass

674.5400 Da

Monoisotopic Mass

674.13116 Da

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium

Traditional Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium

CAS Registry Number

Not Available

SMILES

CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

InChI Identifier

InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1

InChI Key

YLSJMTRFGUMRTH-HPXJRWHBSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Thiamine-phosphate
Thiamine
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Monosaccharide
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Phosphoric acid ester
Thiazole
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Amine
Primary amine
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic cation
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	-1.4	ALOGPS
logP	-8.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	277.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.56 m³·mol⁻¹	ChemAxon
Polarizability	60.53 Å³	ChemAxon
Number of Rings	5	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

HMDB0013647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029617

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenosine thiamine diphosphate

METLIN ID

Not Available

PubChem Compound

53481915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Adenosine thiamine diphosphate (NP0339380)

MOL for NP0339380 (Adenosine thiamine diphosphate)

3D MOL for NP0339380 (Adenosine thiamine diphosphate)

3D SDF for NP0339380 (Adenosine thiamine diphosphate)

3D-SDF for NP0339380 (Adenosine thiamine diphosphate)

PDB for NP0339380 (Adenosine thiamine diphosphate)

3D PDB for NP0339380 (Adenosine thiamine diphosphate)

SMILES for NP0339380 (Adenosine thiamine diphosphate)

INCHI for NP0339380 (Adenosine thiamine diphosphate)

Structure for NP0339380 (Adenosine thiamine diphosphate)

3D Structure for NP0339380 (Adenosine thiamine diphosphate)