Mrv1652303102016452D          

 33 34  0  0  1  0            999 V2000
   13.4126   -7.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0804   -7.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668   -8.4525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7474   -7.6688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4919   -8.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814   -9.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234   -7.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264   -7.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -7.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -7.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286   -6.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323   -6.9989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347   -7.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -6.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -6.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -6.9944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -7.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -6.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -6.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -5.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1249   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -5.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -4.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524   -3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 33  9  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000995

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(NC=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NDXMRXXKCCKQQV-UUOKFMHZSA-N

> <FORMULA>
C10H18N5O15P3

> <MOLECULAR_WEIGHT>
541.1957

> <EXACT_MASS>
541.001224467

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46816191398141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.718729330666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314731434514317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895279072518484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6640366135783546

> <JCHEM_POLAR_SURFACE_AREA>
318.1199999999999

> <JCHEM_REFRACTIVITY>
108.7556

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20148

> <GENERIC_NAME>
Formamidopyrimidine nucleoside triphosphate

$$$$