3D structure for 5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid

54198074
  -OEChem-05011913303D

36 36  0     1  0  0  0  0  0999 V2000
    2.4603   -0.9510    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.0568    2.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.6475   -2.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    0.0483   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -3.2587    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.6947    1.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.3432   -1.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.1723   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6895   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -0.3832   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.4020    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.0585   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2710   -0.1155   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -0.4997    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    1.9013    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    3.9087    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.2259   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -2.1822    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    1.9448    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    2.1224   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.0458   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.4702   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    2.3072   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.9542    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    1.9422    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.8850    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    2.5310    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    4.1453    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    4.4492    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    4.2961   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -2.2337    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.6232   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -1.2544   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.4597   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.8576    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -0.0702   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02453

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CC1(CC(O)CO)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5/c1-6(2)3-11(4-7(15)5-14)8(16)12-10(18)13-9(11)17/h6-7,14-15H,3-5H2,1-2H3,(H2,12,13,16,17,18)

> <INCHI_KEY>
PNGVJCHFMKMWDC-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O5

> <MOLECULAR_WEIGHT>
258.274

> <EXACT_MASS>
258.121571688

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.065631420573727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2,3-dihydroxypropyl)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.6183309770000004

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.85340196370618

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.183574329420884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9368095986234426

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
61.2931

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <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 5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid

Structure for 5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid