3D structure for 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE (DB08388)

657061
  -OEChem-10051721193D

48 50  0     0  0  0  0  0  0999 V2000
   -6.9594    2.1006    0.0031 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1070    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -0.4649   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    0.0509   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.4581    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    4.1813   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -2.1735    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.1315   -1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    2.3358    1.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.2179   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.2046   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    0.7617   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.9846    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.5053    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.3728    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    2.9705   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -2.3331   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.6780    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -1.1150    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -2.6030   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.9478    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.9103    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904   -1.0382   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -1.0952    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.0239   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -1.1175    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.0619   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -0.0317    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183    1.0579    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.2224   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.3115   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.5505    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.0106    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    2.5534   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.9080    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.8758   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.0533    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -0.6238    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -2.1643    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -3.3536   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -0.4138    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    0.0048   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648   -1.5148   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.5304    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.0069   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -1.9649    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.9085   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2367   -0.0344    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCC1(OC2=CC=C(OC3=CC=C(F)C=C3)C=C2)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

> <INCHI_KEY>
XRSYNYGEEYTXJV-UHFFFAOYSA-N

> <FORMULA>
C20H19FN2O6

> <MOLECULAR_WEIGHT>
402.3731

> <EXACT_MASS>
402.122714555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7214103146232139

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47624027892006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.436689304333332

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.233358656823722

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589301778057467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5273362925502956

> <JCHEM_POLAR_SURFACE_AREA>
102.96000000000001

> <JCHEM_REFRACTIVITY>
98.65229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-03 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 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE (DB08388)

Structure for 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE (DB08388)