Structure #1
  Mrv0541 02241207072D          

 32 34  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2972    6.5267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8268    5.4871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2576    5.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    5.7421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 32  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  4  17  -1  18  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
M2MDB001089

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)N1C([O-])=NC2=C1NC(=N)N=C2[O-]

> <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)/p-4

> <INCHI_KEY>
BUZOGVVQWCXXDP-UHFFFAOYSA-J

> <FORMULA>
C10H12N5O14P3

> <MOLECULAR_WEIGHT>
519.1487

> <EXACT_MASS>
518.959359653

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14964280190004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olate)

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.237291048236113

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.49315573462175

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952652550107865

> <JCHEM_PKA_STRONGEST_BASIC>
5.3642930132014355

> <JCHEM_POLAR_SURFACE_AREA>
307.12000000000006

> <JCHEM_REFRACTIVITY>
126.62159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{4-hydroxy-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-2-imino-3H-purine-6,8-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20246

> <GENERIC_NAME>
8-Hydroxydeoxyguanosine 5'-triphosphate

$$$$