
  Mrv0541 02231219032D          

 36 38  0  0  1  0            999 V2000
    3.5279   -0.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9645    1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2519    2.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    3.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6246   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9121   -2.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4800   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -1.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000339

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[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-KFQCIAAJSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60785151813776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(3R,4S,5S,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>
109.30219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$
