Mrv0541 02231217382D          

 27 29  0  0  1  0            999 V2000
   -3.3157    2.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    2.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8426    1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.9000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    0.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    1.5901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7358    2.3045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0714    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    1.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    1.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04366

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H]1[C@H](CO[P@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=VKODIDNZKBYXJO-NVDYINRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77177618602473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
426.045399164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6O9P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-5.791172263929756

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
426.2164

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6472128500145886

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7715784062875377

> <JCHEM_PKA_STRONGEST_BASIC>
9.193193379584446

> <JCHEM_POLAR_SURFACE_AREA>
238.39000000000001

> <JCHEM_REFRACTIVITY>
86.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate

$$$$