3D structure for 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE (DB07877)

6914564
  -OEChem-10051721103D

49 52  0     0  0  0  0  0  0999 V2000
    1.0890    2.0772    2.5228 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.4090   -0.7081 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905    1.1288   -1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.5973    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.8928   -0.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    1.3635    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.1180    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -3.1825   -0.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -4.6243    0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -3.8058    0.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.2323   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.2914   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    0.8507   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    1.9654   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.2099   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.3163   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -2.3287    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    3.1178   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    2.4429    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -3.5936    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    1.4884   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    1.2630   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.3194   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.5868    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.7616    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -4.3586    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.8126    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    1.3053   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.9773    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -0.5887    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.5023   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -1.0555   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    0.0976   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    1.6473   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452    1.2155   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    0.6064    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    3.7045   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945    3.8036   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    2.7718   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7851    1.6126    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651    2.8761    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    3.2072    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.0500   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -5.2067   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0214    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    0.3874   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    2.1302   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -4.7340    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.0381    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  2  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  2  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
MWGWLDJLENCVRQ-UHFFFAOYSA-N

> <FORMULA>
C18H21BrN6O2S

> <MOLECULAR_WEIGHT>
465.367

> <EXACT_MASS>
464.063007283

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.002740867131033

> <JCHEM_AVERAGE_POLARIZABILITY>
44.112114743113494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.426588200666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.360971878327476

> <JCHEM_PKA_STRONGEST_BASIC>
10.545009203801346

> <JCHEM_POLAR_SURFACE_AREA>
100.11000000000001

> <JCHEM_REFRACTIVITY>
113.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE (DB07877)

Structure for 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE (DB07877)