3D structure for 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE (DB08016)

11987823
  -OEChem-10051721133D

30 30  0     0  0  0  0  0  0999 V2000
   -2.3369   -2.7833    0.3819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    0.0385   -0.2699 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.0363    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.3006    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    1.3542   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.1787   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137    0.1928   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.0036    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -1.0717   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    1.2572   -0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.0490    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.0876    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -0.0898    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -0.0814    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.0085   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.1548    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    1.2671    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.1270   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    0.8630   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.8979   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.7536    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.9812    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.0087    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.7380    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.9204   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -0.8561   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -1.9415   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    2.1595   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    1.6470   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -1.4068   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)

> <INCHI_KEY>
DAUATIBSDSXXHA-UHFFFAOYSA-N

> <FORMULA>
C8H12ClN2O6P

> <MOLECULAR_WEIGHT>
298.617

> <EXACT_MASS>
298.012150345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7954263193551878

> <JCHEM_AVERAGE_POLARIZABILITY>
25.210296474029157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.01696795133333312

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817174379411285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8077556803939352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.970527534362095

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
71.7812

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 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 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE (DB08016)

Structure for 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE (DB08016)