3D structure for 6-Chloro-2-fluoropurine (DB03520)

446457
  -OEChem-12201913163D

13 14  0     0  0  0  0  0  0999 V2000
    0.1643    3.0045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -0.9637    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.7988   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.4705    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.6252    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -1.6255   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.4708    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.9721   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.3033   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.6046   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.4514   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.8464   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=NC2=C(N=CN2)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

> <INCHI_KEY>
UNRIYCIDCQDGQE-UHFFFAOYSA-N

> <FORMULA>
C5H2ClFN4

> <MOLECULAR_WEIGHT>
172.548

> <EXACT_MASS>
171.995201996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008465294980188885

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288282335447798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2-fluoro-9H-purine

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1486386450000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.068660616434155

> <JCHEM_PKA_STRONGEST_BASIC>
0.012742293788492466

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
38.315099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-Chloro-2-fluoropurine (DB03520)

Structure for 6-Chloro-2-fluoropurine (DB03520)