Mrv1533005041518452D          

 40 42  0  0  0  0            999 V2000
    2.9622    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.0928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    2.3821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.1446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.1446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -2.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -2.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 38  1  0  0  0  0
  8 40  1  0  0  0  0
M  CHG  3  11  -1  18  -1  22  -1
M  END
> <DATABASE_ID>
M2MDB006353

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)NC1C(O)C(O)C(OC1OP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)C([O-])=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

> <INCHI_KEY>
DZOGQXKQLXAPND-UHFFFAOYSA-K

> <FORMULA>
C17H22N3O18P2

> <MOLECULAR_WEIGHT>
618.315

> <EXACT_MASS>
618.039005616

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40884113718856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-4.964368734333334

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.953718498983712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7242014000306005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.717680676376596

> <JCHEM_POLAR_SURFACE_AREA>
325.96999999999997

> <JCHEM_REFRACTIVITY>
126.01819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24236

> <GENERIC_NAME>
UDP-N-acetyl-α-D-mannosaminuronate

$$$$