Mrv1909 12131921032D          

 53 55  0  0  0  0            999 V2000
    7.6454    2.4054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985    2.0685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    2.7367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    1.7140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.8608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    2.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    3.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    3.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    0.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    2.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -0.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -2.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840   -0.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -1.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840   -3.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    1.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4165    0.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1462    1.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9327    0.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4780    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2141    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  1  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  6  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 29  7  1  6  0  0  0
 30  8  1  6  0  0  0
  9 33  1  0  0  0  0
 13 39  1  0  0  0  0
 38 15  1  6  0  0  0
 19 43  2  0  0  0  0
 21 47  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 37  1  0  0  0  0
 24 34  2  0  0  0  0
 24 44  1  0  0  0  0
 25 42  1  0  0  0  0
 25 44  2  0  0  0  0
 26 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 50  1  0  0  0  0
 27 42  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04036

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSS)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

> <INCHI_KEY>
REVPHPVBPSIEKM-IBOSZNHHSA-N

> <FORMULA>
C21H36N7O16P3S2

> <MOLECULAR_WEIGHT>
799.599

> <EXACT_MASS>
799.087279055

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72799896397684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-disulfanylethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-5.540647947580039

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.921927296735545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565635565348

> <JCHEM_PKA_STRONGEST_BASIC>
4.887041980588361

> <JCHEM_POLAR_SURFACE_AREA>
346.55999999999983

> <JCHEM_REFRACTIVITY>
168.50830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-disulfanylethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04036

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coenzyme A persulfide

> <SYNONYMS>
CoA persulfide

$$$$