3D structure for 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB04054)

448974
  -OEChem-10051720273D

48 50  0     0  0  0  0  0  0999 V2000
   -5.2515   -0.3640   -1.7257 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.1639    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -3.2155   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.6202    0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.2581    1.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    0.3127   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -1.8149   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -3.3357    1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.9237   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -0.1285    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    3.0721    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.3106    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0571   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.2266    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    4.4263   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.1226    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -2.1233    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    5.5751    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    0.8315   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.4748    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -1.8886   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.4175   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -0.6335   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.9426   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.0610   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -4.1289   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.9537   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.9916   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    2.9808    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    3.0135    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.1291    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    1.3894    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    4.5005   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    4.5177   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    6.5340    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    5.5478    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    5.5311    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -2.1683    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.0937   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -1.2603   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.9716    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -3.5687    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    4.0765   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    2.9852   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    2.9373   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -4.0621    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -5.1388   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -4.0079   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04054

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PASRTKOWXJDFFV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

> <INCHI_KEY>
PASRTKOWXJDFFV-UHFFFAOYSA-N

> <FORMULA>
C18H22FN5O2

> <MOLECULAR_WEIGHT>
359.398

> <EXACT_MASS>
359.175753178

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.71139813183041e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.194743592517256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2795854670000004

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.64154151004187

> <JCHEM_PKA_STRONGEST_BASIC>
0.7060354167756743

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
98.3222

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB04054)

Structure for 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB04054)