Mrv1909 11061921332D          

 34 36  0  0  0  0            999 V2000
    5.0239    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7532   -1.6104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1658   -2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -1.6104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5157   -2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9588   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.4134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.4134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.8259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3095   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1661   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0240   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -2.0635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5950   -2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 25 14  1  0  0  0  0
 25  9  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 24  1  6  0  0  0
  9  4  1  1  0  0  0
 28 26  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01713

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=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-OCIMBMBZSA-N

> <FORMULA>
C14H22N2O16P2

> <MOLECULAR_WEIGHT>
536.2758

> <EXACT_MASS>
536.04445569

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11910775999535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.366273136666667

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763571365257834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326523511854144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5266115168831855

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
100.49330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01713

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UDP-alpha-D-xylose

> <SYNONYMS>
UDP-xylose; Uridine-5'-diphosphate-xylopyranose

$$$$