
  Mrv0541 05311207062D          

 32 33  0  0  0  0            999 V2000
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  1  0  0  0
  6 16  1  1  0  0  0
 17  8  1  0  0  0  0
 25  2  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
  4 31  1  1  0  0  0
  6 32  1  1  0  0  0
M  CHG  8  10   1  11   1  12   1  19  -1  20  -1  21  -1  24  -1  25   1
M  CHG  1  28   1
M  RAD  1  25   2
M  END
> <DATABASE_ID>
M2MDB001355

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(C[O+]P([O-])(=O)OP([O-])(=O)O[P+](O)([O-])[O-])[C@@]([H])(O)C1=[N+]=C2C(O)=NC(=[NH2+])NC2=[NH+]C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O13P3/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,(H6-,10,11,13,14,17,18,19,20,21,22,23,24)/q+1/t4-,6-/m0/s1

> <INCHI_KEY>
FXEIKSFXDSWHMF-NJGYIYPDSA-N

> <FORMULA>
C9H14N5O13P3

> <MOLECULAR_WEIGHT>
493.1544

> <EXACT_MASS>
492.980095095

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6870518893887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1S,2S)-3-[({[(hydrogen phosphonatooxy)phosphinato]oxy}phosphinato)-λ³-oxidanyliumyl]-1,2-dihydroxypropyl]-4-hydroxy-2-iminiumyl-2,7-dihydro-1H-5λ⁵-pteridin-8-ium-5-ylium

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-9.181164651666277

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.7928199095360489

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.170877368184648

> <JCHEM_PKA_STRONGEST_BASIC>
15.212252618589151

> <JCHEM_POLAR_SURFACE_AREA>
298.94000000000005

> <JCHEM_REFRACTIVITY>
121.55469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1S,2S)-3-{[(hydrogen phosphonatooxyphosphinato)oxyphosphinato]-λ³-oxidanyliumyl}-1,2-dihydroxypropyl]-4-hydroxy-2-iminio-1,7-dihydro-5λ⁵-pteridin-8-ium-5-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
