Mrv1652306222023392D          

 40 42  0  0  1  0            999 V2000
    6.0822  -14.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822  -13.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651  -10.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   -5.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802  -10.8176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3677  -14.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552  -10.8176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7003  -11.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4583   -5.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3677  -12.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7132   -5.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6532  -13.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -4.6172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6532  -14.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677  -12.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677  -15.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703  -10.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157  -11.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388  -12.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -8.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -9.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -7.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175   -6.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -5.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -9.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352  -11.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -6.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -8.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -8.7290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -7.3079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057  -10.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404  -10.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712  -12.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -4.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -12.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -5.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  1  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  4  1  1  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 11 16  1  1  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22 13  2  0  0  0  0
 14 23  1  6  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 29  3  1  0  0  0  0
 30  6  1  0  0  0  0
 30 11  1  0  0  0  0
 12 31  1  1  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
  6 35  1  6  0  0  0
  8 36  1  1  0  0  0
  9 37  1  1  0  0  0
 10 38  1  1  0  0  0
 11 39  1  6  0  0  0
 12 40  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005032

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@]2([H])OC[C@](O)(CO)[C@@]2([H])O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12+,14-/m1/s1

> <INCHI_KEY>
SYVORCSTSYHSPN-VPPDZDBCSA-N

> <FORMULA>
C14H22N2O16P2

> <MOLECULAR_WEIGHT>
536.2758

> <EXACT_MASS>
536.04445569

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56549424457794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-4.134770688666666

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176305059512126

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732592905895912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423949844966748

> <JCHEM_POLAR_SURFACE_AREA>
274.8

> <JCHEM_REFRACTIVITY>
101.03439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy(hydroxy)phosphoryl}oxy([(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005032

> <GENERIC_NAME>
UDP-D-apiose

$$$$