Xanthosine 5'-triphosphate.mol
  Mrv0541 02231218262D          

 20 22  0  0  0  0            999 V2000
    3.0342    0.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8568   -0.6748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6105   -1.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -1.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0561   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8648    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -0.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  2  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000125

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <FORMULA>
C10H12N4O6

> <MOLECULAR_WEIGHT>
284.2255

> <EXACT_MASS>
284.075684136

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.536707201835306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.1903825390000002

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5782897768607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331641933271216

> <JCHEM_PKA_STRONGEST_BASIC>
0.07830393650019773

> <JCHEM_POLAR_SURFACE_AREA>
153.98000000000002

> <JCHEM_REFRACTIVITY>
62.40299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$
