Mrv0541 02231217182D          

 52 57  0  0  1  0            999 V2000
   -9.1774    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629    5.6096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7092    5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572    5.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    5.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7847    6.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    6.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3165    6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    6.4909    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3001    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    6.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    6.4909    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0461    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    6.4909    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4422    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    6.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    6.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2000    7.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    7.8954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4194    7.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399    7.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    6.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0389    5.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    8.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    8.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    9.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    9.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    9.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   10.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   10.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   10.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   10.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   11.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    5.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5041    4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    5.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2597    4.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3766    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9287    7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7356    6.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737    7.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6118    8.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147    7.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03958

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1=CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <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+/m0/s1

> <INCHI_KEY>
InChIKey=FHHZHGZBHYYWTG-RPKOMYRRSA-O

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91992270083657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
803.095238742

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H30N10O18P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-5-({[({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-11.605758262194355

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
803.4404

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.50746290971265

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8039841378797838

> <JCHEM_PKA_STRONGEST_BASIC>
3.5466525896806496

> <JCHEM_POLAR_SURFACE_AREA>
409.7899999999999

> <JCHEM_REFRACTIVITY>
163.27460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-5-({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-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-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03958

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
mRNA cap analog N7-Methyl GpppG

$$$$