Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
FDB021908

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-O

> <FORMULA>
C21H29N7O17P3

> <MOLECULAR_WEIGHT>
744.4129

> <EXACT_MASS>
744.083277073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89042519187588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-10.400339179050357

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8806057939297047

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6557887325664358

> <JCHEM_PKA_STRONGEST_BASIC>
4.002014556353763

> <JCHEM_POLAR_SURFACE_AREA>
364.7899999999999

> <JCHEM_REFRACTIVITY>
152.86979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021908

> <GENERIC_NAME>
NADP

$$$$