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Showing NP-Card for N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate (NP0334375)

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Record Information
Version2.0
Created at2024-09-09 23:23:32 UTC
Updated at2024-09-09 23:23:32 UTC
NP-MRD IDNP0334375
Secondary Accession NumbersNone
Natural Product Identification
Common NameN6-(Δ2-isopentenyl)-adenosine 5'-triphosphate
DescriptionN6-(Δ2-isopentenyl)-adenosine 5'-triphosphate is also known as iptp. N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate can be found in a number of food items such as pecan nut, american cranberry, pot marjoram, and european plum, which makes n6-(Δ2-isopentenyl)-adenosine 5'-triphosphate a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)


  Mrv1533007131517152D          

 40 42  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 15  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  9 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  1  0  0  0
 15 40  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END
Download

3D MOL for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

Download
3D SDF for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

  Mrv1533007131517152D          

 40 42  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 15  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  9 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  1  0  0  0
 15 40  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END
> <DATABASE_ID>
NP0334375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
OPLVZTYVQUWKHB-SDBHATRESA-K

> <FORMULA>
C15H21N5O13P3

> <MOLECULAR_WEIGHT>
572.278

> <EXACT_MASS>
572.03651749

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.187725791041636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-4.325883221476757

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.529419484020508

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952345679104248

> <JCHEM_PKA_STRONGEST_BASIC>
4.856174300991856

> <JCHEM_POLAR_SURFACE_AREA>
273.63

> <JCHEM_REFRACTIVITY>
117.06079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)
Download
PDB for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.265  -4.530   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -9.924  -2.379   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -8.114  -4.871   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.740  -1.940   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.993  -4.753   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.773  -2.720   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -9.019  -3.625   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0      -3.714  -3.068   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0      -6.366  -3.346   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   16                                                       
CONECT    5    9   30                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5   11   31   37                                             
CONECT   10   13   14   19                                                  
CONECT   11    9   12   21   38                                             
CONECT   12   11   15   22   39                                             
CONECT   13   10   16   17                                                  
CONECT   14   10   18   20                                                  
CONECT   15   12   20   31   40                                             
CONECT   16    4   13                                                       
CONECT   17    6   13                                                       
CONECT   18    6   14                                                       
CONECT   19    7   10                                                       
CONECT   20    7   14   15                                                  
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   34                                                            
CONECT   24   34                                                            
CONECT   25   34                                                            
CONECT   26   35                                                            
CONECT   27   35                                                            
CONECT   28   36                                                            
CONECT   29   36                                                            
CONECT   30    5   35                                                       
CONECT   31    9   15                                                       
CONECT   32   34   36                                                       
CONECT   33   35   36                                                       
CONECT   34   23   24   25   32                                             
CONECT   35   26   27   30   33                                             
CONECT   36   28   29   32   33                                             
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   15                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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3D PDB for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)
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SMILES for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)
[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O
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INCHI for NP0334375 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)
InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1
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View in JSmol
Synonyms
ValueSource
N6-(Δ2-isopentenyl)-adenosine 5'-triphosphoric acidGenerator
IPTPMetaCyc
Isopentenyladenosine riboside-5'-triphosphateMetaCyc
IPRTPMetaCyc
Isopentenyladenosine-5'-triphosphateMetaCyc
Chemical FormulaC15H21N5O13P3
Average Mass572.2780 Da
Monoisotopic Mass572.03652 Da
IUPAC Name(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol
Traditional Name(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol
CAS Registry NumberNot Available
SMILES
[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1
InChI KeyOPLVZTYVQUWKHB-SDBHATRESA-K
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 ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group  linked to the ribose moiety.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassPurine nucleotides  
Sub ClassPurine ribonucleotides  
Direct ParentPurine ribonucleoside triphosphates  
Alternative Parents
Substituents
  • Purine ribonucleoside triphosphate
    • 

  • Purine ribonucleoside monophosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-alkylaminopurine
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Aminopyrimidine
    • 

  • Alkyl phosphate
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Pyrimidine
    • 

  • Imidolactam
    • 

  • Phosphoric acid ester
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.45ALOGPS
logP-4.3ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area273.63 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity117.06 m³·mol⁻¹ChemAxon
Polarizability48.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031050  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203647  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available