Mrv0541 02241203542D          

 22 23  0  0  0  0            999 V2000
   15.0263   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263  -11.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -12.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -11.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8439   -9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6286   -9.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5346  -13.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -12.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724  -10.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308   -9.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -11.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -13.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -11.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -12.5110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028906

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)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)

> <INCHI_KEY>
JHLXDWGVSYMXPL-UHFFFAOYSA-N

> <FORMULA>
C9H14N3O9P

> <MOLECULAR_WEIGHT>
339.1959

> <EXACT_MASS>
339.046765573

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38011029681859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.4212731610733864

> <ALOGPS_LOGS>
-2.11

> <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>
183.6

> <JCHEM_REFRACTIVITY>
67.4528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028906

> <GENERIC_NAME>
N5-Carboxyaminoimidazole ribonucleotide

$$$$