3D structure for 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine (DB02754)

448965
  -OEChem-10051720013D

52 54  0     0  0  0  0  0  0999 V2000
    3.5916   -0.8526    2.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.2646   -2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.0497    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.3626   -0.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.0114   -0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    1.1536   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.3963    0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    3.9367    0.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.5898   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.2220   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.4047    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -1.3440   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.8408   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    1.6865   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -3.6894   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.9674   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    3.0095    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5211   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -1.0850    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -4.5253    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.7408    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.1769   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -0.2867    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.4582   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.2891    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.7206   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.3924    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -1.3005   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -2.1689   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -1.8033    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.6523    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.1684    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.7516   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -3.4446   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -4.2842   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.4329   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -1.4375    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -3.9705    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -4.8154    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -5.4384    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037    2.8028   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    3.6504    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    4.8924    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    0.0451    4.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.1435    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.5445    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -1.4209   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.2626   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -0.2120   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    2.0887    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    1.4479   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    1.6926    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  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 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8 17  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

> <INCHI_KEY>
TUOSCZDRWRYPRS-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O3

> <MOLECULAR_WEIGHT>
371.4335

> <EXACT_MASS>
371.195739691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004773216589170124

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28977279942791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5009531036666672

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560461517754348

> <JCHEM_PKA_STRONGEST_BASIC>
3.7077151780317545

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
103.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 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 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine (DB02754)

Structure for 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine (DB02754)