3D structure for 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine (DB03504)

448970
  -OEChem-10051720173D

52 54  0     0  0  0  0  0  0999 V2000
    1.6309   -2.0081   -2.4024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.8277   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    2.2530    1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    0.1603    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    0.3128   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -1.4584   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.3766    0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -2.5947    1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -3.8508    1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    1.6267   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -0.2675   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    2.7311   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    0.3951   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.5448    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.6444    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    4.0952   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    0.3008   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.6961    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.7539   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    1.3107   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    5.1940    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.8022   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    1.2622    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.2059    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.4581    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -2.9715   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    3.2957    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.1113    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.8110   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.5730   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    2.7580    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.5124    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    1.4618   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.0069   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    4.0705   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    4.3310   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    2.1049    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    5.2655    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    5.0045    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    6.1613   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -1.4111    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -3.9286    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -4.6013    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -3.3691   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -2.7213    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7431   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    3.8612    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    3.9949    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.9170    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.3495    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    1.1170    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.4947    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  2  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  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 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 41  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

> <INCHI_KEY>
IVPCTHKPOPQMSX-UHFFFAOYSA-N

> <FORMULA>
C19H24ClN5O3

> <MOLECULAR_WEIGHT>
405.879

> <EXACT_MASS>
405.156767366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004767534555444155

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50342273723042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.10499778

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.55879801705931

> <JCHEM_PKA_STRONGEST_BASIC>
3.7067464472115943

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
108.72659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-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-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine (DB03504)

Structure for 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine (DB03504)