Mrv1652303102016452D          

 31 32  0  0  1  0            999 V2000
   18.7262   -6.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3940   -5.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9804   -6.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0610   -6.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8055   -6.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2898   -7.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4950   -7.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773   -5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6063   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   -3.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -2.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806   -5.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4370   -5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6400   -5.4512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6424   -6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8429   -5.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459   -5.4467    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2489   -5.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481   -4.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4518   -5.4423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543   -6.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -5.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -4.6452    0.0000 O   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
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  1  0  0  0
  8 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000908

> <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(N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
CRXOALRUOMUPMC-UMMCILCDSA-N

> <FORMULA>
C9H18N5O14P3

> <MOLECULAR_WEIGHT>
513.1856

> <EXACT_MASS>
513.006309845

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.567813104504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-5.053593479589916

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.565900847157087

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8059325385931797

> <JCHEM_PKA_STRONGEST_BASIC>
1.5840369526084916

> <JCHEM_POLAR_SURFACE_AREA>
315.03999999999996

> <JCHEM_REFRACTIVITY>
103.80229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-[(2,5-diamino-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>
ECMDB20059

> <GENERIC_NAME>
2,5-Diaminopyrimidine nucleoside triphosphate

$$$$