
  Mrv0541 05311207122D          

 26 27  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4817   -1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 16 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001395

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=CCC(=C2)C(O)=N)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
XQHMUSRSLNRVGA-TURQNECASA-N

> <FORMULA>
C11H17N2O8P

> <MOLECULAR_WEIGHT>
336.235

> <EXACT_MASS>
336.072252042

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.542421068532068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.848595739944006

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.907448130902119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.206734318715096

> <JCHEM_PKA_STRONGEST_BASIC>
8.14965497159585

> <JCHEM_POLAR_SURFACE_AREA>
163.76999999999998

> <JCHEM_REFRACTIVITY>
83.64680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-4H-pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
