147071
  -OEChem-11061916153D

 48 50  0     1  0  0  0  0  0999 V2000
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   -5.0525    2.0380    0.3675 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5214   -3.9210    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -3.6215    1.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.3589   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    3.3552    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.8368   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -1.3648    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -0.4913   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    3.2062    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    2.5751   -1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558    1.6549    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.3226   -0.2092 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.8103    1.9123    0.2664 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2378   -0.5579   -0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    1.4109   -0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.6497   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.6111   -0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3190   -2.6107    0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0427   -2.4841    1.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9520   -2.2664   -0.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8451    0.8190    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.1010   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.5159    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.4172    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    3.2567    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    2.1559    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    0.1305   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.9648   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -2.4132    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.6084    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.2161   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.6543    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    1.0385   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.5215    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.0685    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -4.5437    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -3.7478    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.5467   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    3.3053    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    3.9204   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6340    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673   -0.2600   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -1.6376   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -2.2138    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    4.0275    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    3.2624   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
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  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
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  2 13  2  0  0  0  0
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 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QQODJOAVWUWVHJ-KQYNXXCUSA-N/SDF?record_type=3d

> <SMILES>
CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
QQODJOAVWUWVHJ-KQYNXXCUSA-N

> <FORMULA>
C11H19N5O11P2

> <MOLECULAR_WEIGHT>
459.243

> <EXACT_MASS>
459.055629499

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.695597760758275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-7-methyl-3,7,8,9-tetrahydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.051052978412478

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1880775126457848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7708760019005425

> <JCHEM_PKA_STRONGEST_BASIC>
20.598665353342252

> <JCHEM_POLAR_SURFACE_AREA>
237.92999999999995

> <JCHEM_REFRACTIVITY>
111.94839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$