Mrv0541 02231217062D          

 55 59  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0879    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.3418    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.9458    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2554    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3949    2.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7305    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5879    2.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9748    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9634    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7839    4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2688    3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0893    3.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7772    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB03664

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=CPTLFMDLEWCNMJ-YZCDDZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
68.06811321314461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
892.987377419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N7O24P5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-9.688950014004725

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
893.3269

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1832417588199764

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41808166847527195

> <JCHEM_PKA_STRONGEST_BASIC>
5.000025928832423

> <JCHEM_POLAR_SURFACE_AREA>
460.2900000000001

> <JCHEM_REFRACTIVITY>
166.34670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate

$$$$