
  Mrv0541 02241222192D          

 48 52  0  0  1  0            999 V2000
    3.8896    2.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4047    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8896    3.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6347   -0.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1032    3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0216    0.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -0.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8420    0.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1776   -0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6507   -1.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    3.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.1526    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -0.8670    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 44  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 18 42  1  0  0  0  0
 42 37  1  0  0  0  0
 37 40  1  0  0  0  0
 42 38  2  0  0  0  0
 40 19  1  0  0  0  0
 40 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 47  1  0  0  0  0
 47 45  2  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000615

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
ACFIXJIJDZMPPO-NNYOXOHSSA-N

> <FORMULA>
C21H30N7O17P3

> <MOLECULAR_WEIGHT>
745.4209

> <EXACT_MASS>
745.091102105

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
63.53970989800428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-7.455630482302323

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8140592943739398

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620114987456587

> <JCHEM_PKA_STRONGEST_BASIC>
4.9224395286433715

> <JCHEM_POLAR_SURFACE_AREA>
364.1500000000001

> <JCHEM_REFRACTIVITY>
153.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$
