Mrv1652304202017482D          

 32 34  0  0  1  0            999 V2000
 9999.7798 9992.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1061 9993.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5649 9993.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8652 9991.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4113 9994.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3304 9994.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.3649 9992.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7100 9991.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4653 9992.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.0720 9993.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8068 9990.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8964 9994.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0137 9993.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2992 9992.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5847 9993.2621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9963 9993.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1711 9993.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5678 9993.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9004 9992.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1553 9992.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.9803 9992.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2352 9992.9610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6703 9991.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8661 9992.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1516 9993.2600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5632 9993.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7380 9993.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4330 9992.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7185 9993.2579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1301 9993.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9999 9992.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3049 9993.9713    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
 14 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22  2  1  1  0  0  0
 19 13  1  1  0  0  0
 20 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 15 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003623

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
BUZOGVVQWCXXDP-VPENINKCSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09797216472636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.4938587613690575

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5332765375494524

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9784214634217574

> <JCHEM_PKA_STRONGEST_BASIC>
0.1465602631710755

> <JCHEM_POLAR_SURFACE_AREA>
289.09999999999997

> <JCHEM_REFRACTIVITY>
105.51209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxo-dGTP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23233

> <GENERIC_NAME>
8-oxo-dGTP

$$$$