
  Mrv0541 02231218252D          

 36 38  0  0  1  0            999 V2000
   17.1871  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4314  -13.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505  -12.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2564  -12.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8516  -13.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5875  -11.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4085  -11.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5848  -12.5248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0049  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7606  -12.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3404  -12.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6072  -13.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1709  -10.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9569  -11.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9139  -11.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473  -14.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5065  -13.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546  -12.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026  -13.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391  -13.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8727  -12.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769  -11.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8649  -12.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305  -12.7951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7110  -12.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546  -13.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984  -15.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202  -14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0057  -15.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5786  -15.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2713  -15.6429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7140  -16.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275  -13.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442  -15.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297  -16.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962  -13.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  6  0  0  0
  6  7  1  0  0  0  0
  7 14  1  6  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 17 24  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 28  1  0  0  0  0
 29 27  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  1  0  0  0
 30 31  1  0  0  0  0
 31 35  1  6  0  0  0
 16 29  1  0  0  0  0
 26 16  1  0  0  0  0
 26 36  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000651

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1

> <INCHI_KEY>
HSCJRCZFDFQWRP-LPTOLDDLSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.49714359576733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563251336694855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.45579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
