171
  Mrv0541 02231214292D          

 31 33  0  0  1  0            999 V2000
    6.9922    1.8744    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.4135    2.0213    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    9.8349    2.1682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504    2.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5032    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511    2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.8334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1182    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  1  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  6  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00171

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Adenosine triphosphate

> <SYNONYMS>
5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphoric acid; Adenosine-5'-triphosphate; Adenosine, 5'-(tetrahydrogen triphosphate); Adenylpyrophosphoric acid; ATP; Triphosphoric acid adenosine ester

> <BRANDS>
Adephos; Adetol; Adynol; Atipi; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden

> <CHEMICAL_FORMULA>
C10H16N5O13P3

> <MOLECULAR_WEIGHT>
507.181

> <EXACT_MASS>
506.995745159

> <IUPAC_NAME>
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_ACIDIC_PKA>
2.31

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-6.2

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
38.61

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

$$$$