
  Mrv0541 02231219052D          

 35 37  0  0  1  0            999 V2000
    3.7428    0.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7127    2.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2102   -1.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407   -1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001828

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WWMWAMFHUSTZTA-KQYNXXCUSA-N

> <FORMULA>
C10H17N5O16P4

> <MOLECULAR_WEIGHT>
587.1609

> <EXACT_MASS>
586.962075569

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12276945721869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-7.170684213539284

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.642557176214848

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5940258109428269

> <JCHEM_PKA_STRONGEST_BASIC>
4.996477528553174

> <JCHEM_POLAR_SURFACE_AREA>
325.65999999999997

> <JCHEM_REFRACTIVITY>
106.68719999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine tetraphosphic acid

> <JCHEM_VEBER_RULE>
0

$$$$
