Mrv0541 02241203502D          

 56 59  0  0  1  0            999 V2000
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   19.5545  -10.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4697   -7.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7114   -8.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   -9.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2557  -10.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7845   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703   -9.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5277   -9.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -8.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7829  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7845   -6.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5857  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4715   -9.5143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7436   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3162   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -8.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6069   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4758   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6025   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028   -8.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5201   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012207

> <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=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N7O17P3S/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/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(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>
IHXBZDHPKCDGKN-VBDPZXIHSA-N

> <FORMULA>
C28H42N7O17P3S

> <MOLECULAR_WEIGHT>
873.656

> <EXACT_MASS>
873.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
78.58903141536771

> <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-(cyclohexa-1,5-diene-1-carbonylsulfanyl)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>
0.14

> <JCHEM_LOGP>
-5.139909274966353

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
195.4027

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)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>
BMDB0012207

> <GENERIC_NAME>
Cyclohex-1,5-diene-1-carboxyl-CoA

$$$$