3D structure for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB03267)

447076
  -OEChem-10051720123D

54 56  0     0  0  0  0  0  0999 V2000
   -4.8211   -1.3210   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    3.0254   -0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -1.5775   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.0243    0.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.8571   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    1.7768    1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.4087    1.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.6882   -1.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -2.4396    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.1183    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.2186    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.2011   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -0.5614   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.7573    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    1.8213    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -4.6928    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    1.0126    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.3535   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.9256    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -5.4359   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    1.3237   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.2903    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.0652    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -0.3701    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.9853   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.7677   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    2.4029   -3.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -0.4360   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -0.1042   -2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.5455    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.8754    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -2.7643   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -3.0759   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    2.7561    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -4.8258    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -5.1311    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2954    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    1.9968    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    0.7255   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.3668   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -5.3488   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -6.4989   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -5.0396   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.1800    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    3.0162    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.3630   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -1.3465    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.8800   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    2.3153   -4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    3.3850   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    1.5611   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.6752   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.9951   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    0.2448   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 28  2  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 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 51  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  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
 14 17  1  0  0  0  0
 16 20  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 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

> <INCHI_KEY>
XFOWZKUTPKXWIE-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O3

> <MOLECULAR_WEIGHT>
395.4549

> <EXACT_MASS>
395.195739691

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12154328762640544

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91071356420572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4809420983333332

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48413777988655

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.858989313033043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6904246812931224

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
111.9964

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB03267)

Structure for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB03267)