Mrv1909 01132013582D          

 58 63  0  0  0  0            999 V2000
   -1.4214   -0.1469    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.1469    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -1.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    1.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -4.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.6403    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5539    2.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -3.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    3.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -3.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634    3.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4780   -2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7813   -1.1879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2952   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5110   -0.7775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7813    1.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2952    0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2975    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    0.7775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8428   -0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -4.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -2.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4780   -1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    2.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
 33  6  1  6  0  0  0
 34  7  1  6  0  0  0
 36  8  1  6  0  0  0
 37  9  1  6  0  0  0
 10 40  1  0  0  0  0
 11 42  1  0  0  0  0
 14 49  2  0  0  0  0
 19 51  2  0  0  0  0
 32 22  1  1  0  0  0
 22 41  1  0  0  0  0
 22 43  2  0  0  0  0
 38 23  1  1  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 48  1  0  0  0  0
 25 41  1  0  0  0  0
 25 50  1  0  0  0  0
 25 53  1  0  0  0  0
 26 45  1  0  0  0  0
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 27 47  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  2  0  0  0  0
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 30 56  1  0  0  0  0
 31 52  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 42  1  1  0  0  0
 41 44  2  0  0  0  0
 44 49  1  0  0  0  0
 45 47  2  0  0  0  0
 47 51  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
DB03958

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N+]2=CN(C)C3=C2N([H])C(=NC3=O)N([H])[H])[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
FHHZHGZBHYYWTG-INFSMZHSSA-O

> <FORMULA>
C21H30N10O18P3

> <MOLECULAR_WEIGHT>
803.4404

> <EXACT_MASS>
803.095238742

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.302920290262715

> <JCHEM_AVERAGE_POLARIZABILITY>
67.40411730154906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-10.141458223093071

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.795959779895887

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8883854387079565

> <JCHEM_PKA_STRONGEST_BASIC>
2.240354872187651

> <JCHEM_POLAR_SURFACE_AREA>
409.7899999999999

> <JCHEM_REFRACTIVITY>
162.40779999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03958

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-guanosine-5'-triphosphate-5'-guanosine

> <SYNONYMS>
mRNA cap analog N7-Methyl GpppG

$$$$