
  Mrv0541 02241203542D          

 37 39  0  0  0  0            999 V2000
    7.1889  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426  -13.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946  -14.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -15.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -15.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774  -15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643  -15.8456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122  -15.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512  -16.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744  -13.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151  -14.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205  -14.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304  -15.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179  -16.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -16.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943  -17.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604  -14.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -13.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -15.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -11.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -10.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 18 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000837

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)

> <INCHI_KEY>
QOUSHGMTBIIAHR-UHFFFAOYSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.55741570038552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.499596393332747

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332

> <JCHEM_PKA_STRONGEST_BASIC>
6.74616566724401

> <JCHEM_POLAR_SURFACE_AREA>
318.20000000000005

> <JCHEM_REFRACTIVITY>
114.57389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
