Mrv1533005291512162D          

 30 31  0  0  0  0            999 V2000
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.3019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2315   -1.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  CHG  4  19  -1  23  -1  27  -1  28  -1
M  END
> <DATABASE_ID>
M2MDB006362

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)C(O)C(O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=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)/p-4

> <INCHI_KEY>
DGGUVLXVLHAAGT-UHFFFAOYSA-J

> <FORMULA>
C9H12N5O13P3

> <MOLECULAR_WEIGHT>
491.14

> <EXACT_MASS>
490.96664078

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.246714833036506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl phosphonato]oxy}(phosphonatooxy)phosphinate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-4.302576778

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.531508536367726

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.897108707859545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.470792421546086

> <JCHEM_POLAR_SURFACE_AREA>
303.46999999999997

> <JCHEM_REFRACTIVITY>
97.78889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropyl phosphonato]oxy(phosphonatooxy)phosphinate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24245

> <GENERIC_NAME>
7,8-dihydroneopterin 3'-triphosphate

$$$$