Mrv0541 02231218562D          

 14 14  0  0  1  0            999 V2000
   -1.5779    0.9195    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -0.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4502   -0.9346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    0.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.9346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0379   -1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7596   -1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  1  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022441

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
SKCBPEVYGOQGJN-TXICZTDVSA-N

> <FORMULA>
C5H12NO7P

> <MOLECULAR_WEIGHT>
229.125

> <EXACT_MASS>
229.035138255

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.663161093312503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.545345242649598

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.243630161593156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2256230940421675

> <JCHEM_PKA_STRONGEST_BASIC>
8.000221098750375

> <JCHEM_POLAR_SURFACE_AREA>
142.47

> <JCHEM_REFRACTIVITY>
42.491299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phospho-β-D-ribosylamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022441

> <GENERIC_NAME>
5-Phosphoribosylamine

$$$$