Mrv1652303102016532D          

 44 48  0  0  1  0            999 V2000
   15.9484  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484  -11.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -11.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -11.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004  -10.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -9.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5752   -9.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8809   -9.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6614   -8.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4684   -8.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8040   -7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9600   -6.7271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   -7.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2063   -6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   -7.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -5.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -9.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -13.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106   -5.3060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257   -4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5052   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7873   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478   -3.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -4.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8941   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -6.3426    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
 13 21  1  1  0  0  0
 11 22  1  1  0  0  0
 23  1  1  0  0  0  0
 26 25  2  0  0  0  0
 20 25  1  0  0  0  0
 27 25  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 29 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 36 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
BMDB0096083

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCOP(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/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)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,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1

> <INCHI_KEY>
YLSJMTRFGUMRTH-HPXJRWHBSA-O

> <FORMULA>
C22H30N9O10P2S

> <MOLECULAR_WEIGHT>
674.54

> <EXACT_MASS>
674.131156939

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5253365097458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-8.141981058654844

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1930889460193037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8615773569983176

> <JCHEM_PKA_STRONGEST_BASIC>
5.550255047727386

> <JCHEM_POLAR_SURFACE_AREA>
277.2799999999999

> <JCHEM_REFRACTIVITY>
154.56209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-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]ethyl}-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096083

> <GENERIC_NAME>
Adenosine thiamine diphosphate

$$$$