Mrv0541 02231216182D          

 37 41  0  0  1  0            999 V2000
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   -1.5393    9.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    9.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    7.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    7.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    8.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    8.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    6.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5662    6.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    5.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9707    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    4.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    6.3365    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02573

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1C[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H](C[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=LYWWDKIADIGKTH-NJTCAMEISA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.25083909601157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
540.14821095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N8O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-4.804816157231854

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
540.4238

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.886706434019075

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8630114442759367

> <JCHEM_PKA_STRONGEST_BASIC>
5.00151378056025

> <JCHEM_POLAR_SURFACE_AREA>
242.98999999999998

> <JCHEM_REFRACTIVITY>
121.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

$$$$