Mrv1909 11151922382D          

 53 57  0  0  0  0            999 V2000
    1.2293    0.4238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.2997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.2769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -1.4285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    0.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -0.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    1.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336   -1.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    4.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -2.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -3.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -2.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    3.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -3.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -4.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.0973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5516   -0.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0679   -1.4322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6507    0.5707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4348    0.3144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6521    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.6492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6131    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    3.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -3.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    3.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    3.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762   -4.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621   -4.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 37  1  0  0  0  0
  6 39  1  0  0  0  0
 32  7  1  6  0  0  0
 33  8  1  6  0  0  0
 36  9  1  1  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 20 45  2  0  0  0  0
 24 49  2  0  0  0  0
 35 25  1  1  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 39 26  1  6  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 43  2  0  0  0  0
 27 44  1  0  0  0  0
 28 42  2  0  0  0  0
 28 50  1  0  0  0  0
 29 45  1  0  0  0  0
 29 49  1  0  0  0  0
 29 51  1  0  0  0  0
 30 47  1  0  0  0  0
 30 50  2  0  0  0  0
 31 47  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 40  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 41  1  6  0  0  0
 38 39  1  0  0  0  0
 42 44  1  0  0  0  0
 44 47  2  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03186

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(O)=O)N4C=CC(=O)N([H])C4=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1

> <INCHI_KEY>
JIAJERGOUFOENU-LNAOLWRRSA-N

> <FORMULA>
C19H27N7O20P4

> <MOLECULAR_WEIGHT>
797.3476

> <EXACT_MASS>
797.026132387

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.791481251120786

> <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-[({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-6.0207191440001635

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.2846260123609017

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6760845885768297

> <JCHEM_PKA_STRONGEST_BASIC>
3.9993586153350904

> <JCHEM_POLAR_SURFACE_AREA>
393.5299999999999

> <JCHEM_REFRACTIVITY>
153.9631

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03186

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylate-3'-phosphate-[[2'-deoxy-uridine-5'-phosphate]-3'-phosphate]

> <SYNONYMS>
U-PI-A-PI

$$$$