Mrv0541 02241201502D          

 23 25  0  0  1  0            999 V2000
   13.5756   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7909   -5.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5756   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -5.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7909   -7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045   -6.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2059   -4.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9169   -3.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5349   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061   -3.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3847   -4.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8651   -5.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -5.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296   -5.0948    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2212   -4.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4495   -3.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 18  1  1  0  0  0
 15 14  1  0  0  0  0
 15 17  1  6  0  0  0
 21 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 21 17  1  0  0  0  0
 14 23  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0011681

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
PGZVUSPTYXQADT-KQYNXXCUSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68855100570748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-3.881608913692417

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.695313134541019

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6829318131116655

> <JCHEM_PKA_STRONGEST_BASIC>
2.7390888230509347

> <JCHEM_POLAR_SURFACE_AREA>
175.73

> <JCHEM_REFRACTIVITY>
71.7713

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011681

> <GENERIC_NAME>
Inosine 2'-phosphate

$$$$