
  Mrv0541 02231218512D          

 30 31  0  0  1  0            999 V2000
   10.2049  -10.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084   -9.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196  -10.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937  -10.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265   -9.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -9.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6377  -10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757  -10.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411   -9.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -9.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -8.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611  -10.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -9.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0601   -9.5470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3420   -8.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7747   -9.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635  -10.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4893   -9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3139   -9.5402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1419   -9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105   -8.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105  -10.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9664   -9.5402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7945   -9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9630   -8.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9630  -10.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6191   -9.5402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4471   -9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6156   -8.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6156  -10.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000274

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

> <INCHI_KEY>
DGGUVLXVLHAAGT-XINAWCOVSA-N

> <FORMULA>
C9H16N5O13P3

> <MOLECULAR_WEIGHT>
495.1703

> <EXACT_MASS>
494.995745159

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74919572046588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-4.510464531958219

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.465724702317599

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8940820062150188

> <JCHEM_PKA_STRONGEST_BASIC>
3.684952293511602

> <JCHEM_POLAR_SURFACE_AREA>
292.1499999999999

> <JCHEM_REFRACTIVITY>
102.47569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
