3D structure for 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB03093)

448973
  -OEChem-10051720083D

36 38  0     0  0  0  0  0  0999 V2000
   -4.8846    2.1556   -1.5019 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.9139   -0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.4996    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.9614    1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.9122    0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    1.6966   -0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2112   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -1.8282    0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.5424    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -0.1667    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.3700    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.3524    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.0670   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8085    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.4891    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.6578    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.6568    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.8981   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.0358   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    1.3185   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -2.5818   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    1.6253   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.5878    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    0.0578    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.8380    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.0326    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.4032   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    0.0493   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -2.0178    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -2.4747    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -3.2122   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -3.2498   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -1.8744   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    2.0496   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.6760   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    2.3335    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

> <INCHI_KEY>
MWHAHELTVGJGFJ-UHFFFAOYSA-N

> <FORMULA>
C14H14FN5O2

> <MOLECULAR_WEIGHT>
303.2917

> <EXACT_MASS>
303.113152922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004919812800573777

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13192555736737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.6895528859999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.300348855660555

> <JCHEM_PKA_STRONGEST_BASIC>
1.933709878018931

> <JCHEM_POLAR_SURFACE_AREA>
98.94

> <JCHEM_REFRACTIVITY>
81.1721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 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 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB03093)

Structure for 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine (DB03093)