3D structure for 5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid

53832086
  -OEChem-05011913323D

33 33  0     1  0  0  0  0  0999 V2000
    0.5997    0.7224    2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.8035   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    1.2912   -1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    3.0418   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    1.8260    1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.0634   -1.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.4575    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.2617    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.3772    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991   -1.3352    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.0939   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.7391    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.4677   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.2680    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.6073    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    2.0385   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.9859   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.8286    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -2.0032   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3030    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.7883    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.5836    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1565   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.1670   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.9655   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.8548    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.6717    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.2592   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    2.5838    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -3.3062    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.7929   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -3.9396   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.3569   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O4/c1-3-4-11(5-7(2)6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17)

> <INCHI_KEY>
GDEDPNASXXOSJC-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O4

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.427576608084614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxy-2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.23053837366666627

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.15118910807474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.481381992824435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7097027413646495

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
59.89869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+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-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid

Structure for 5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid