
  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
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   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9735   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2590   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -5.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000539

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
NFOYYXQAVVYWKV-ZOGSZLKASA-N

> <FORMULA>
C27H44N7O18P3S

> <MOLECULAR_WEIGHT>
879.661

> <EXACT_MASS>
879.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81917925023127

> <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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.608252392557021

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156169667

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623291795

> <JCHEM_PKA_STRONGEST_BASIC>
4.9460418933053205

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
191.33110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
