
  Mrv0541 02231218512D          

 20 20  0  0  1  0            999 V2000
    0.6358   -0.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0379    0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -1.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3019    0.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.2877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4466   -1.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8629   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.7796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    1.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.0445    0.0000 O   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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000220

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PMCOGCVKOAOZQM-XVFCMESISA-N

> <FORMULA>
C8H16N3O8P

> <MOLECULAR_WEIGHT>
313.2017

> <EXACT_MASS>
313.067501015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.962444179589596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.139211972332413

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2179514527651865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225940476160587

> <JCHEM_PKA_STRONGEST_BASIC>
7.381668547772353

> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999998

> <JCHEM_REFRACTIVITY>
72.72009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoethanimidamido)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
