
  Mrv0541 10231218342D          

 42 44  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    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  6  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
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 10 18  1  6  0  0  0
 18 16  1  0  0  0  0
  8 19  1  1  0  0  0
 20 11  2  0  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
 32 15  1  0  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  1  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 12 40  1  1  0  0  0
 13 41  1  1  0  0  0
 42 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001729

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OC1([H])O[C@@]([H])(C)C(=O)[C@@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1

> <INCHI_KEY>
PSXWNITXWWECNY-WPTIAVDBSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30093108112875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.6708325809999995

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1562477529390254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732498100312422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403568921139057

> <JCHEM_POLAR_SURFACE_AREA>
251.4099999999999

> <JCHEM_REFRACTIVITY>
107.31349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
