Mrv0541 07301213422D          

 49 51  0  0  0  0            999 V2000
   -0.4054    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4763   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    4.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6091    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1092    4.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807    5.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2765    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3324    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0216    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1609    7.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3270    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    3.5898    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9613   -1.6491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    4.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    6.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    7.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    7.3698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.6625    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    6.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    4.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    2.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    5.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    6.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    4.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  4  0  0  0
  6  4  1  1  0  0  0
  7  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 15  1  6  0  0  0
 16  8  1  0  0  0  0
 18  5  2  0  0  0  0
  8 18  1  6  0  0  0
 19  7  2  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 14 20  1  1  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 22  7  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 12 26  1  6  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 17  2  0  0  0  0
 34  4  1  0  0  0  0
 35  6  1  0  0  0  0
 35 14  1  0  0  0  0
 36 13  1  0  0  0  0
 36 16  1  0  0  0  0
 16 37  1  1  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
  6 41  1  6  0  0  0
  8 42  1  1  0  0  0
  9 43  1  1  0  0  0
 10 44  1  1  0  0  0
 11 45  1  6  0  0  0
 12 46  1  1  0  0  0
 13 47  1  1  0  0  0
 14 48  1  6  0  0  0
 16 49  1  6  0  0  0
M  CHG  3  21  -1  22  -1  28  -1
M  END
> <DATABASE_ID>
M2MDB001698

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1

> <INCHI_KEY>
DZOGQXKQLXAPND-XHUKORKBSA-K

> <FORMULA>
C17H22N3O18P2

> <MOLECULAR_WEIGHT>
618.3134

> <EXACT_MASS>
618.037358939

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78273818494922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-6-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4-dihydroxy-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-3.7772638030000008

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.932788256025143

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.721134106748777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7261792996423333

> <JCHEM_POLAR_SURFACE_AREA>
332.95000000000005

> <JCHEM_REFRACTIVITY>
150.2056

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4-dihydroxy-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21294

> <GENERIC_NAME>
UDP-N-Acetyl-D-mannosaminouronate

$$$$