Mrv1652306222023502D          

 42 44  0  0  1  0            999 V2000
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   10.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    6.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   11.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    5.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  1  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
  5 17  1  6  0  0  0
 18  7  1  0  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 23 14  2  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 29  4  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  6  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 11 40  1  1  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112168

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OC2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)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)/t5-,6-,8+,9-,10-,11-,12?,13?/m1/s1

> <INCHI_KEY>
DQQDLYVHOTZLOR-QDHANXEVSA-N

> <FORMULA>
C14H22N2O16P2

> <MOLECULAR_WEIGHT>
536.2758

> <EXACT_MASS>
536.04445569

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.529970219666026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[hydroxy({[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-3.9987723323333335

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763411018919383

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326517523572988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526611516883185

> <JCHEM_POLAR_SURFACE_AREA>
274.8

> <JCHEM_REFRACTIVITY>
100.81499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy([(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112168

> <GENERIC_NAME>
UDP-D-Xylose

$$$$