3D structure for 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE (DB06873)

134111
  -OEChem-10051720523D

50 52  0     0  0  0  0  0  0999 V2000
    2.2237   -3.0256    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4325    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    2.7892    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.6262    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -4.1026    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -1.1146   -0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    0.5719    0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    2.2253   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    1.1707   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    2.5403   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.1387   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    1.6036   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    1.8306   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.5032   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.7976    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    3.5359    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    2.1223    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    3.8275    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    3.1206    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.4251   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.1946   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -4.3916   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -4.8910    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -1.3017    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.3442   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -1.8777    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -0.2318   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -1.3428   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.1412   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    1.9064   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.4916   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.0648   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.0783   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -2.5664   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    4.0997    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.8375    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    4.6060    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    3.3524    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.8554   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.3611   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -4.9881   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -4.4737   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -5.9360    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -4.7965    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -1.7254    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    1.2108   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -2.7422    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008    0.1850   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -1.7910   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -3.1766    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 50  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)

> <INCHI_KEY>
CSXNPJKDZKLDET-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O5

> <MOLECULAR_WEIGHT>
382.4098

> <EXACT_MASS>
382.152871824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011239077363625687

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11431808009593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2821334663333337

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11912887860025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94878382656068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
103.14020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 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-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE (DB06873)

Structure for 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE (DB06873)