
  Mrv0541 02241222132D          

 32 34  0  0  1  0            999 V2000
    9.9159   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159   -0.9694    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    9.2014   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.5569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7725    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0985   -0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505   -1.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2380   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5736   -2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311   -1.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8180   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710   -1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8835   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905   -0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7767   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4442   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1978   -1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3579   -2.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043   -3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -2.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   -0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898   -0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -1.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830   -2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520   -2.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 21 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 16 32  1  1  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
M2MDB000289

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8-,10-,11-,14-,27?/m1/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-XCPQSEKJSA-O

> <FORMULA>
C15H23N6O5S

> <MOLECULAR_WEIGHT>
399.445

> <EXACT_MASS>
399.145063566

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84393043726459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.323736887411236

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.44425067645944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.705726717875554

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380956786056

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
96.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <JCHEM_VEBER_RULE>
0

$$$$
