Mrv1533005141521482D          

 34 36  0  0  0  0            999 V2000
   -1.0435   -6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -6.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -7.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -9.9945    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591  -10.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -9.6589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2699  -10.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548  -11.4156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222  -10.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873  -11.9005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2397  -12.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041  -12.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341  -14.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -14.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690  -14.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536  -14.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990  -12.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -15.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -17.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -18.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305  -15.5987    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 25  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 33  1  0  0  0  0
M  CHG  2  13  -1  17  -1
M  END
> <DATABASE_ID>
FDB031245

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2

> <INCHI_KEY>
QGNZSCRNMXQWNR-UHFFFAOYSA-L

> <FORMULA>
C14H20N2O16P2

> <MOLECULAR_WEIGHT>
534.261

> <EXACT_MASS>
534.029903728

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.330194113534084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl ({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-4.366273136666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763251289034224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732600308044126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597109999717

> <JCHEM_POLAR_SURFACE_AREA>
276.9699999999999

> <JCHEM_REFRACTIVITY>
98.2499

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl {[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031245

> <GENERIC_NAME>
UDP-β-L-arabinofuranose

$$$$