Mrv1572004251618162D          

 27 29  0  0  0  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    1.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  6  0  0  0
  6 15  1  1  0  0  0
  7 16  1  1  0  0  0
 20  1  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
  4 24  1  1  0  0  0
  6 25  1  6  0  0  0
  7 26  1  6  0  0  0
 10 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM022574

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2N=CN=C3S)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m0/s1

> <INCHI_KEY>
ZKRFOXLVOKTUTA-DEGSGYPDSA-N

> <FORMULA>
C10H13N4O7PS

> <MOLECULAR_WEIGHT>
364.27

> <EXACT_MASS>
364.024256947

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.472977942157073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.6166949431851603

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2281972028555055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3039626828020294

> <JCHEM_PKA_STRONGEST_BASIC>
0.44695451023815075

> <JCHEM_POLAR_SURFACE_AREA>
160.04999999999998

> <JCHEM_REFRACTIVITY>
77.37790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-sulfanylpurin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Thioinosine-5'-monophosphate

$$$$