Mrv0541 02231219272D          

 56 59  0  0  1  0            999 V2000
   21.4405   -6.4520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.6088  -12.3729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.6691  -13.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506  -14.0259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4154  -12.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8021  -12.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9227  -14.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4354  -14.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7817  -11.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8840  -13.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -13.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1712  -13.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3821  -11.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4323  -16.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4968  -15.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4358  -13.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4541  -13.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5299  -14.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2347   -9.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1141   -7.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0808   -6.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8749  -10.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7543   -8.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -19.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7243  -17.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7243  -18.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5147  -18.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -17.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7419  -11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9352  -11.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5485  -11.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5008   -7.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6213   -9.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7294  -14.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8146   -9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9148  -10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5689  -12.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9806  -16.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9829  -15.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.7656  -16.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7670  -15.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6816  -10.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5610   -8.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6338   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292  -18.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9436  -18.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2058  -17.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5147  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5736   -5.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   -4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3200   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8731   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
 42  8  1  1  0  0  0
 13 30  1  0  0  0  0
 41 14  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 19 43  2  0  0  0  0
 20 44  2  0  0  0  0
 21 45  2  0  0  0  0
 22 34  1  0  0  0  0
 22 43  1  0  0  0  0
 23 33  1  0  0  0  0
 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 39 25  1  6  0  0  0
 25 47  1  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 26 50  2  0  0  0  0
 27 46  1  0  0  0  0
 27 51  2  0  0  0  0
 28 47  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 43  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 40 35  1  6  0  0  0
 36 44  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 45 49  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002252

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
VEVJTUNLALKRNO-VBDPZXIHSA-N

> <FORMULA>
C28H40N7O17P3S

> <MOLECULAR_WEIGHT>
871.64

> <EXACT_MASS>
871.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
76.83491352398724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-4.92103643163302

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
192.87849999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]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

> <BMDB_ID>
BMDB0002252

> <GENERIC_NAME>
Benzoyl-CoA

> <SYNONYMS>
Benzoyl CoA; Benzoyl Coenzyme A; benzoyl-S-CoA; benzoyl-S-Coenzyme A; S-Benzoate; S-Benzoate coenzyme A; S-Benzoic acid

$$$$