Mrv1652309042000182D          

 38 41  0  0  1  0            999 V2000
    3.6062    1.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0897    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    1.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6132    2.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    2.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5300   -1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8426   -1.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    3.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -0.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9450   -0.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -2.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5194   -2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -0.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6613   -1.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450   -2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  6  0  0  0
 34 37  1  6  0  0  0
 35 38  1  6  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005259

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/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/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1

> <INCHI_KEY>
LQEBEXMHBLQMDB-QIXZNPMTSA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.2224639920485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-4.240674166333333

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763296428152783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326083975660058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122141796192597

> <JCHEM_POLAR_SURFACE_AREA>
307.2

> <JCHEM_REFRACTIVITY>
116.96759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gdp-L-fucose

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005259

> <GENERIC_NAME>
GDP-L-fucose

$$$$