Mrv1652304202017232D          

 24 26  0  0  1  0            999 V2000
 9673.2399 9666.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9672.5882 9666.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9673.9994 9666.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9673.3225 9665.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9672.8834 9667.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9673.7725 9667.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9674.7732 9666.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9674.1397 9665.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9674.8704 9665.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9675.4572 9667.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9674.2334 9664.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9672.3853 9668.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9669.5968 9666.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9668.9056 9666.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9668.2144 9666.9350    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9668.6126 9667.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9667.5193 9666.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9667.8143 9667.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9671.1001 9667.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9670.4545 9666.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9670.7011 9665.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9671.4992 9665.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9671.7457 9666.6438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9670.2319 9665.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 23  2  1  1  0  0  0
 20 13  1  1  0  0  0
 21 24  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003624

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
AQIVLFLYHYFRKU-VPENINKCSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.457682069874423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.14326113962934

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.246768377936768

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2901356699285325

> <JCHEM_PKA_STRONGEST_BASIC>
0.33016240569988653

> <JCHEM_POLAR_SURFACE_AREA>
202.73999999999998

> <JCHEM_REFRACTIVITY>
86.01859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23234

> <GENERIC_NAME>
8-oxo-dGMP

$$$$