46173240
  Mrv0541 07101213292D          

 59 62  0  0  1  0            999 V2000
    8.1496    1.1943    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710    1.3411    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -0.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    1.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    2.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303    0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1669    1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9973    2.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6658    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    2.0943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2341    0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2757    0.8199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2734   -0.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    0.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7282    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9924    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4137    1.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5759    2.7925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3289    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910    3.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    1.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    1.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255    1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664    1.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1089    3.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384    4.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2973    0.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812    1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 23  4  1  6  0  0  0
  4 45  1  0  0  0  0
 24  5  1  6  0  0  0
  5 46  1  0  0  0  0
  6 27  1  0  0  0  0
  7 32  1  0  0  0  0
  7 34  1  0  0  0  0
  8 32  1  0  0  0  0
 31  9  1  6  0  0  0
  9 56  1  0  0  0  0
 33 11  1  1  0  0  0
 11 57  1  0  0  0  0
 12 35  2  0  0  0  0
 15 36  2  0  0  0  0
 25 18  1  1  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 19 38  1  0  0  0  0
 19 52  1  0  0  0  0
 20 29  2  0  0  0  0
 20 30  1  0  0  0  0
 21 36  1  0  0  0  0
 21 38  2  0  0  0  0
 22 38  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  1  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 35  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  1  0  0  0
 34 51  1  0  0  0  0
 37 53  1  0  0  0  0
 37 54  1  0  0  0  0
 37 55  1  0  0  0  0
M  CHG  2  13  -1  16  -1
M  END
> <DATABASE_ID>
M2MDB001627

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC2([H])O[C@]([H])(C(=O)[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C1N([H])C(=NC2=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1

> <INCHI_KEY>
PNHLMHWWFOPQLK-WAMCPPDZSA-L

> <FORMULA>
C16H21N5O15P2

> <MOLECULAR_WEIGHT>
585.31

> <EXACT_MASS>
585.050938051

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.38860902962003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-4.1374417096187095

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2592208205302975

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542091372933819

> <JCHEM_PKA_STRONGEST_BASIC>
1.6752574656936854

> <JCHEM_POLAR_SURFACE_AREA>
309.7

> <JCHEM_REFRACTIVITY>
113.52409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21219

> <GENERIC_NAME>
GDP-4-Oxo-L-fucose

$$$$