Mrv1909 06092116002D          

 22 22  0  0  1  0            999 V2000
   -6.7694   -2.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822   -1.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7741   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.8333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -0.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604   -0.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955   -0.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9109    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9109    1.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975    2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6252   -0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03375

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OCCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N3O7P/c12-10-2-3-14(11(17)13-10)6-9(7-16)20-8-22(18,19)21-5-1-4-15/h2-3,9,15-16H,1,4-8H2,(H,18,19)(H2,12,13,17)/t9-/m0/s1

> <INCHI_KEY>
TYZITLVAWPIMCH-VIFPVBQESA-N

> <FORMULA>
C11H20N3O7P

> <MOLECULAR_WEIGHT>
337.269

> <EXACT_MASS>
337.103886994

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954239186749937

> <JCHEM_AVERAGE_POLARIZABILITY>
31.125631952889904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(3-hydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.4544401531048496

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.611989938382584

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3207385745327205

> <JCHEM_PKA_STRONGEST_BASIC>
4.662525995974794

> <JCHEM_POLAR_SURFACE_AREA>
154.91

> <JCHEM_REFRACTIVITY>
76.0679

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[({[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxy]propoxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03375

> <NAME>
CMX103

$$$$