Mrv1533005041519042D          

 44 46  0  0  0  0            999 V2000
   -2.6050    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    4.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    4.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    5.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    4.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    2.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    1.7634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    1.0489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9673    1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.5259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9673   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -2.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -3.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -5.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -4.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -4.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    4.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    4.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    5.4759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 27  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 35  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  4 37  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  3  15  -1  19  -1  44  -1
M  END
> <DATABASE_ID>
M2MDB006354

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)NC1C(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC(CO)C(O)C1OC(=C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3

> <INCHI_KEY>
BEGZZYPUNCJHKP-UHFFFAOYSA-K

> <FORMULA>
C20H26N3O19P2

> <MOLECULAR_WEIGHT>
674.379

> <EXACT_MASS>
674.065220365

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.43312737361601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]prop-2-enoate

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-4.638949203

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.037885392048719

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7303240065452128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6465870252254513

> <JCHEM_POLAR_SURFACE_AREA>
335.19999999999993

> <JCHEM_REFRACTIVITY>
141.8995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24237

> <GENERIC_NAME>
UDP-N-acetyl-α-D-glucosamine-enolpyruvate

$$$$