Mrv1909 02122015312D          

 29 31  0  0  0  0            999 V2000
    3.9318    0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -1.7350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6471    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.1598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -1.2545    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02189

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@H]3CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

> <INCHI_KEY>
OAKPWEUQDVLTCN-NKWVEPMBSA-N

> <FORMULA>
C10H16N5O11P3

> <MOLECULAR_WEIGHT>
475.1822

> <EXACT_MASS>
475.005915915

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4229432606450487

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29257995594887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-3.7513213892647044

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5483690535247394

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9000417375909534

> <JCHEM_PKA_STRONGEST_BASIC>
4.949935334562935

> <JCHEM_POLAR_SURFACE_AREA>
238.66999999999996

> <JCHEM_REFRACTIVITY>
93.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02189

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dideoxyadenosine triphosphate

> <SYNONYMS>
2',3'-DDATP; 2',3'-Dideoxy-ATP; 2',3'-dideoxyadenosine 5'-triphosphate; 2',3'-dideoxyadenosine triphosphate; DDATP; Dideoxyadenosine 5'-triphosphate

$$$$