3D structure for 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine (DB02550)

448972
  -OEChem-10051719573D

51 53  0     0  0  0  0  0  0999 V2000
   -1.0629    1.8757    1.9691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -3.2081    0.0808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    1.1787    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -0.5905   -2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    0.0284    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.0677   -0.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.1592    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -1.4836   -0.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -3.5734    0.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -3.9624    1.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.0053   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.1842   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.1113   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.1171   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    2.1636   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -1.8638    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.8321   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    3.3486   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    1.1503    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.2528   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -3.1370    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    0.8790    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.0188   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096    0.2945    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -2.7320    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.2929    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.1672    3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    0.2907   -3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -1.3324    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    5.0659    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.7824   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6848   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    1.3188   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    2.0427   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    1.6339    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.5335    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    3.8753   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.9814   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.0037   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -3.6383    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -4.8832    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    0.5930    4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.6772    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.1804    3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    0.9408   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360   -0.3138   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.8944   -3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -2.0308    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -1.5225   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -1.5024    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    5.7515    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 26  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 26 30  3  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

> <INCHI_KEY>
KCIOVTSUEXGUFJ-UHFFFAOYSA-N

> <FORMULA>
C20H21ClFN5O3

> <MOLECULAR_WEIGHT>
433.864

> <EXACT_MASS>
433.131695475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.866031169616668e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10581159596499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3633727790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.642240600481074

> <JCHEM_PKA_STRONGEST_BASIC>
0.7189183717882044

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
112.65279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-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 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine (DB02550)

Structure for 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine (DB02550)