Untitled Document-3
  Mrv0541 02231219032D          

 20 20  0  0  0  0            999 V2000
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   -0.7868   -1.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0021   -1.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4828   -0.9844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4542   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000332

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
VDXLUNDMVKSKHO-XVFCMESISA-N

> <FORMULA>
C8H15N2O9P

> <MOLECULAR_WEIGHT>
314.1865

> <EXACT_MASS>
314.0515166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.715711284254468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.8677874486666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251389406030864

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2267400183739792

> <JCHEM_PKA_STRONGEST_BASIC>
-1.34568639077838

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
60.248099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
