
  Mrv0541 02231220352D          

 22 23  0  0  1  0            999 V2000
   18.9811   -9.3801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4458   -7.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3263   -7.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8809   -8.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4963   -8.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6485   -8.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4662  -10.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3138   -9.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3403   -3.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4963   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784   -6.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3659   -4.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2305   -5.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1109   -7.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3659   -8.1315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7784   -6.8619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1909   -8.1315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6758   -8.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4458   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1109   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6758   -4.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 16 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000663

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

> <INCHI_KEY>
XFVULMDJZXYMSG-ZIYNGMLESA-N

> <FORMULA>
C9H14N3O9P

> <MOLECULAR_WEIGHT>
339.1959

> <EXACT_MASS>
339.046765573

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.523082665464756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.756350326825737

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.137388740186604

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1680692696318031

> <JCHEM_PKA_STRONGEST_BASIC>
7.112677928171021

> <JCHEM_POLAR_SURFACE_AREA>
197.59

> <JCHEM_REFRACTIVITY>
67.3199

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
