NP-MRD: Showing NP-Card for N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate (NP0339999)

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Record Information

Version

2.0

Created at

2024-09-12 00:48:01 UTC

Updated at

2024-09-12 00:48:01 UTC

NP-MRD ID

NP0339999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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


  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>
NP0339999

> <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

$$$$

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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Synonyms

Value	Source
N6-(Δ2-isopentenyl)-adenosine 5'-triphosphoric acid	Generator
IPTP	MetaCyc
Isopentenyladenosine riboside-5'-triphosphate	MetaCyc
IPRTP	MetaCyc
Isopentenyladenosine-5'-triphosphate	MetaCyc

Chemical Formula

C₁₅H₂₁N₅O₁₃P₃

Average Mass

572.2780 Da

Monoisotopic Mass

572.03652 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 Number

Not 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 Key

OPLVZTYVQUWKHB-SDBHATRESA-K

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 triphosphates. These are purine ribobucleotides with a triphosphate 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 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 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	0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	273.63 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	48.19 Å³	ChemAxon
Number of Rings	3	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

FDB031050

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

25203647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate (NP0339999)

MOL for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

3D MOL for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

3D SDF for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

3D-SDF for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

PDB for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

3D PDB for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

SMILES for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

INCHI for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

Structure for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)

3D Structure for NP0339999 (N6-(Δ2-isopentenyl)-adenosine 5'-triphosphate)