
  Mrv0541 02231219002D          

 19 20  0  0  1  0            999 V2000
    9.9100  -17.2943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1847  -18.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0094  -18.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2445  -17.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5651  -16.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219  -17.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250  -17.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199  -16.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7144  -17.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526  -16.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526  -16.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290  -16.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080  -15.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093  -18.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182  -18.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369  -17.3910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457  -16.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398  -17.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338  -16.8257    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  2 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000306

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PDACUKOKVHBVHJ-XVFCMESISA-N

> <FORMULA>
C8H14N3O7P

> <MOLECULAR_WEIGHT>
295.1864

> <EXACT_MASS>
295.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.896458738305093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.327418831783963

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.241083773689428

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2247156062018343

> <JCHEM_PKA_STRONGEST_BASIC>
7.918025333249561

> <JCHEM_POLAR_SURFACE_AREA>
160.29

> <JCHEM_REFRACTIVITY>
60.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminoimidazole ribotide

> <JCHEM_VEBER_RULE>
0

$$$$
