3D structure for 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE (DB07439)

5287741
  -OEChem-10051721023D

51 53  0     0  0  0  0  0  0999 V2000
    1.1701   -3.3075   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.7845   -2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.0782    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    2.0746    1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -2.4693    1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -3.9623   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.6192   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -0.2059    1.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    2.0216   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.7562   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    2.7627   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -0.5019   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.9532    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.9492   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5114    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    2.0651   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    4.1380   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.7534   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    4.8262   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    4.1339    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.6680   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -4.6085   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    0.1148    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -4.9331   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -0.3131    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.0354   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.8272    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -0.4785   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739   -0.9098    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.8395   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    2.6556   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -3.6680   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -2.9812   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.9985   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.0956    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    4.6891   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    5.9011    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    4.6754    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.4341   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.1779    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.0384   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -5.3470   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -4.6234   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -5.9215   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -4.9002    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.2512    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    0.3706   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -1.1625    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -0.5424   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -1.3098    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -3.0906   -0.6323 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 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 51  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  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 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07439

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCN1C(=O)NC(=O)C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

> <INCHI_KEY>
CAWXCABXSPTFRN-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O6

> <MOLECULAR_WEIGHT>
398.4092

> <EXACT_MASS>
398.147786446

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8039637777511467

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94781140699164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.418115033666667

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946750628667534

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.390205875060079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472476603801805

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
114.41870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE (DB07439)

Structure for 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE (DB07439)