Mrv1533005141512352D          

 36 38  0  0  0  0            999 V2000
   -3.4000    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    3.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    3.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.4697    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  2  0  0  0  0
 17 35  2  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  2  10  -1  36  -1
M  END
> <DATABASE_ID>
CHEM042156

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1OC(COP([O-])(=O)OC2(CC(O)C(O)C(O2)C(O)CO)C([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2

> <INCHI_KEY>
YWWJKULNWGRYAS-UHFFFAOYSA-L

> <FORMULA>
C17H24N3O15P

> <MOLECULAR_WEIGHT>
541.36

> <EXACT_MASS>
541.095601243

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.07399803787678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphinato)oxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-4.823154998266714

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.897103776854346

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4815300715179833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21967637344987756

> <JCHEM_POLAR_SURFACE_AREA>
297.25

> <JCHEM_REFRACTIVITY>
118.07169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinato}oxy)-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CMP-3-deoxy-D-manno-octulosonate

$$$$