Mrv0541 02231220542D          

 36 38  0  0  1  0            999 V2000
   16.6934  -10.0705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -8.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9231   -6.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -8.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -9.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9955   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2218   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5906   -7.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8369   -7.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1427   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -6.1910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2645  -12.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5500  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9789  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5500  -11.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9789  -11.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1225   -7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5807   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  6  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 33  2  0  0  0  0
 18 35  2  0  0  0  0
 24 19  1  1  0  0  0
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 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  1  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000701

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-OAOVJFGZSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.085173578867696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.700419526333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156333402286776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06876

> <GENERIC_NAME>
dTDP-D-Galactose

$$$$