Mrv1652303102016522D          

 48 52  0  0  1  0            999 V2000
   18.5635  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5635  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -11.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1765  -11.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0205  -10.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4685  -10.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6480  -10.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6400   -9.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -9.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9255   -9.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8393   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5068   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001   -7.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2410   -6.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343   -6.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5806   -5.8121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2451   -6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8269   -5.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9162   -5.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595   -5.9615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -5.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -6.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921   -6.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -6.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710   -6.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6029   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458   -5.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898   -6.1207    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3253   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5166   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -5.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -4.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -3.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689   -6.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5055   -9.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2355  -11.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2779  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 23 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  2  0  0  0  0
 30 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  2  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 13 46  1  1  0  0  0
 11 47  1  1  0  0  0
 48  1  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
BMDB0096082

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17+,18+,22-/m1/s1

> <INCHI_KEY>
FGOYXNBJKMNPDH-HPXJRWHBSA-O

> <FORMULA>
C22H31N9O13P3S

> <MOLECULAR_WEIGHT>
754.52

> <EXACT_MASS>
754.097487349

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.42543494994123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-9.522816179282232

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6063340955123198

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9026135989869859

> <JCHEM_PKA_STRONGEST_BASIC>
5.550725249791835

> <JCHEM_POLAR_SURFACE_AREA>
323.80999999999995

> <JCHEM_REFRACTIVITY>
165.43499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096082

> <GENERIC_NAME>
Adenosine thiamine triphosphate

$$$$