
  Mrv0541 10231218222D          

 18 18  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  6  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
  2 15  1  6  0  0  0
  3 16  1  1  0  0  0
  4 17  1  1  0  0  0
 18  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000265

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C1(N)O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O

> <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-SOOFDHNKSA-N

> <FORMULA>
C5H12NO7P

> <MOLECULAR_WEIGHT>
229.125

> <EXACT_MASS>
229.035138255

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6398802175938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R)-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>
42.4913

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phospho-D-ribosylamine

> <JCHEM_VEBER_RULE>
0

$$$$
