3D structure for 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB02008)

447371
  -OEChem-10051719463D

60 63  0     0  0  0  0  0  0999 V2000
   -3.9514    3.1955    0.4753 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.1095   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    1.8643    2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489   -0.2727   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -1.9936    0.7392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -0.1156    0.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.4974    2.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.5829    1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    1.6571   -1.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.2144    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -3.3468    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.0603    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -3.3881   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -1.4627    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.7191    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.5268    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    0.4484    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -4.8102   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.3904    2.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1593   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.1594    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -4.8263   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    2.5133   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    0.4537   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    1.5235    1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.7253    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    2.0265    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -0.2222   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.1536   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    3.1708   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    1.1114   -2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    2.4698   -2.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070    0.9431   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    1.8607   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -3.7887    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -3.9578    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.7703   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -2.9372   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    1.4048    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    1.1398    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -0.3450    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -5.4396   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -5.2472   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.2464    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.3695    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -4.4259   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -5.8506   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -4.2275   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -0.6009   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    2.2092    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.7973    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    3.1011    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -0.9593   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    4.2287   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    0.5663   -3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.9821   -3.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.6706   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    2.5239   -3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    1.2708   -3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    2.4580   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 33  2  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 57  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 30  2  0  0  0  0
 24 31  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

> <INCHI_KEY>
JHSHXKJSPVHPCJ-UHFFFAOYSA-N

> <FORMULA>
C25H26FN5O3

> <MOLECULAR_WEIGHT>
463.504

> <EXACT_MASS>
463.201967928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12182517541097129

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18355031021373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.616867328666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48413777884775

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.857843864360126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.690925577454953

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
127.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 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-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB02008)

Structure for 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (DB02008)