Mrv1718003251823142D          

 28 30  0  0  0  0            999 V2000
    1.7120    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.7933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1488   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6101    0.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8162    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5699   -0.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    0.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -1.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -0.7933    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  4  1  6  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 14 11  1  0  0  0  0
 16  5  2  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  2  0  0  0  0
 18  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 13 19  1  1  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
  7 23  1  0  0  0  0
 13 23  1  0  0  0  0
 24  1  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
  7 25  1  1  0  0  0
  9 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
DB02523

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[S+](C)CCON)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1

> <INCHI_KEY>
RMAOLICYOBWFLA-OCVRIJAPSA-N

> <FORMULA>
C13H21N6O4S

> <MOLECULAR_WEIGHT>
357.409

> <EXACT_MASS>
357.13449888

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2639216422172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[2-(aminooxy)ethyl](methyl)sulfaniumyl}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-2.7030489605426116

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.949630073774852

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.443856576924471

> <JCHEM_PKA_STRONGEST_BASIC>
4.498612662735778

> <JCHEM_POLAR_SURFACE_AREA>
154.56

> <JCHEM_REFRACTIVITY>
88.10579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-({[2-(aminooxy)ethyl](methyl)sulfaniumyl}methyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02523

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium

$$$$