Mrv0541 02231217132D          

 22 23  0  0  1  0            999 V2000
    0.1067    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 10 17  1  0  0  0  0
  6 17  1  0  0  0  0
  5 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
  3 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03846

> <DATABASE_NAME>
drugbank

> <SMILES>
OCc1cn([C@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(O)nc1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-15H,1,3-4H2,(H,11,16)(H2,17,18,19)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=LGIFWKAXIJLQPE-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.057701835270578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
339.059341632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-[2,4-dihydroxy-5-(hydroxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-0.6950018899999998

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
339.2158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257777392184523

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2322448446358525

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9531796814864189

> <JCHEM_POLAR_SURFACE_AREA>
174.73

> <JCHEM_REFRACTIVITY>
69.87880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-[2,4-dihydroxy-5-(hydroxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate

$$$$