3D structure for 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine (DB04254)

448976
  -OEChem-10051720313D

43 46  0     0  0  0  0  0  0999 V2000
    5.3073    2.3790    0.1965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.5595    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    0.3737   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.6251    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.8598   -0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.7615    0.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    3.0311   -0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    3.7202   -0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -1.8741    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.3557    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.7518   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.4303    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.5395    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    1.4476   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -4.0712    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.9587    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4138    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -1.0673   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    2.7356   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.0081    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -4.9671   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -0.0980   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.6321   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    2.0404    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    0.7892    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -1.6374    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -2.3918    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -2.2177   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.9549   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.8061    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.2859   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -3.8742    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -4.5996    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.3213    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -1.4903   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -5.9045   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -5.2109   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639   -4.4807   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -0.7137   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    1.8598    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786    0.2383    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    4.6485   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    3.5015   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  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 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)

> <INCHI_KEY>
ARWHTQLGMWHTAZ-UHFFFAOYSA-N

> <FORMULA>
C17H18FN5O2

> <MOLECULAR_WEIGHT>
343.3555

> <EXACT_MASS>
343.14445305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.345750265393247e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.179715554901925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.2181614660000006

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.644173387378256

> <JCHEM_PKA_STRONGEST_BASIC>
0.7571687434163251

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
91.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine (DB04254)

Structure for 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine (DB04254)