Mrv0541 02231217132D          

 57 61  0  0  1  0            999 V2000
  -15.9131    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    4.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6077    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3023    4.2395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8898    4.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0829    4.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4698    5.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852    5.0795    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.9005    4.8246    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  -11.9966    3.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2822    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5677    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4407    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2657    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8368    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.0118    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5828    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4078    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9789    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7250    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    3.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2404    3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1008    2.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7653    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    4.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7503    3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4584    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9735    2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2789    3.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7638    3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5843    3.8945    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
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 37 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 52  1  0  0  0  0
  5 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  CHG  7   9   1  10  -1  15  -1  19  -1  23  -1  27  -1  31  -1
M  END
> <DATABASE_ID>
DB03845

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[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]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=QNIWSXQXLJIUJW-HCYMPCJFSA-I

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
70.46322491150588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
910.975470062

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_FORMULA>
C20H24N10O22P5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phosphinato]oxy}({[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxy})phosphinate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-6.076114190625688

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
911.3272

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1934309617328607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.40763257927697705

> <JCHEM_PKA_STRONGEST_BASIC>
5.0000185093852565

> <JCHEM_POLAR_SURFACE_AREA>
463.40999999999997

> <JCHEM_REFRACTIVITY>
169.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(S)-[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxyphosphinato]oxy[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxyphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate

$$$$