Mrv1909 03072017292D          

 31 33  0  0  0  0            999 V2000
    0.2034    3.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    1.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7419   -0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -3.2296    0.0000 S   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 30  1  0  0  0  0
 24 25  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02930

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
NLTUCYMLOPLUHL-KQYNXXCUSA-N

> <FORMULA>
C10H16N5O12P3S

> <MOLECULAR_WEIGHT>
523.247

> <EXACT_MASS>
522.972901227

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9246910383247577

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87420860948928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-4.582698751311853

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.0315059563250835

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8200915347481309

> <JCHEM_PKA_STRONGEST_BASIC>
4.90069227998266

> <JCHEM_POLAR_SURFACE_AREA>
262.05999999999995

> <JCHEM_REFRACTIVITY>
103.8052

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02930

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02847; EXPT00458; DB01660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine 5'-[gamma-thio]triphosphate

> <SYNONYMS>
(gamma-S)ATP; Adenosine 5-O-(3-thiotriphophate); Adenosine 5'-(3-thio)triphosphate; Adenosine 5'-(gamma-thio)triphosphate; adenosine 5'-[gamma-thio]triphosphate; Adenosine 5'-[γ-thio]triphosphate; Adenosine 5'-O-(3-thiotriphosphate); ATP-gamma-S; ATP-gammaS; gamma-Thio-ATP

$$$$