Mrv0541 08141218142D          

 22 23  0  0  0  0            999 V2000
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    5.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    4.0588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3948    6.5444    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2424    6.3619    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5773    5.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    5.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    3.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    5.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 20  2  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  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
M  CHG  3  16  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
M2MDB001587

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1C(O)C(OC1COP([O-])([O-])=O)N1C=NC=C1NC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3

> <INCHI_KEY>
JHLXDWGVSYMXPL-UHFFFAOYSA-K

> <FORMULA>
C9H11N3O9P

> <MOLECULAR_WEIGHT>
336.1721

> <EXACT_MASS>
336.023290477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.047823226787152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamate

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-3.4212731610733864

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2551828758389445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1822089997363596

> <JCHEM_PKA_STRONGEST_BASIC>
5.825351746342738

> <JCHEM_POLAR_SURFACE_AREA>
192.08999999999997

> <JCHEM_REFRACTIVITY>
76.04649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}imidazol-4-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21178

> <GENERIC_NAME>
5-Phosphoribosyl-5-carboxyaminoimidazole

$$$$