Mrv1533006301518552D          

 43 45  0  0  0  0            999 V2000
    2.8723   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    3.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1610   -0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4936   -0.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5735   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7286    3.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.3022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7725    2.0472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8789   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -4.2957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    3.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.4754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.5374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    2.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  0  0  0  0
  9  5  1  6  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 11 17  1  1  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 10 19  1  6  0  0  0
 19 16  1  0  0  0  0
  8 20  1  1  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 29  5  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 15 32  1  6  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
  7 36  1  6  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 11 40  1  6  0  0  0
 12 41  1  6  0  0  0
 13 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
M2MDB006375

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1

> <INCHI_KEY>
UIVJXHWSIFBBCY-FQLHZTMTSA-M

> <FORMULA>
C16H26N3O14P2

> <MOLECULAR_WEIGHT>
546.339

> <EXACT_MASS>
546.089550105

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.616296330079365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-5-[({[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.606055006211045

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1763138500059607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.73259922746869

> <JCHEM_PKA_STRONGEST_BASIC>
8.885409144205257

> <JCHEM_POLAR_SURFACE_AREA>
263.18999999999994

> <JCHEM_REFRACTIVITY>
120.28799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-5-{[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24258

> <GENERIC_NAME>
dTDP-thomosamine

$$$$