3D structure for (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (DB07045)

25195347
  -OEChem-10051720553D

47 50  0     1  0  0  0  0  0999 V2000
   -6.0910   -1.4922    0.4321 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.1520    2.2980 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    0.8762   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.7716    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    3.8464   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.0301    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.1532   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.5919   -0.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    0.6763   -1.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -1.6059    0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -3.8627    0.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -4.4817    0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.1315   -0.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8286    1.9654    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1109    2.7735    0.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1239    1.7679    0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7725    0.9360    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.3538   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -1.3415   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -2.2204   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -3.5247    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    0.5933   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -2.8967    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    0.7183   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -0.3058   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    1.8583   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -0.1902    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.9740    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.9498    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    1.6624   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.3168    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    3.1994    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.2394   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.3579    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    1.5786    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    3.3426    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    4.3117   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.6068   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -0.4862    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -0.3396   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    1.4102   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -3.2019    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -4.2310   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -5.4225    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -1.1942   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    2.6664   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    2.8698    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 21  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1

> <INCHI_KEY>
VBJKVZXRYLCYGQ-XNIJJKJLSA-N

> <FORMULA>
C17H18Cl2N6O4

> <MOLECULAR_WEIGHT>
441.269

> <EXACT_MASS>
440.076658508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0029228272320877082

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56511696005205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.9986267306666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890567816888932

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452194893000847

> <JCHEM_PKA_STRONGEST_BASIC>
3.485496089572628

> <JCHEM_POLAR_SURFACE_AREA>
151.57

> <JCHEM_REFRACTIVITY>
107.08489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (DB07045)

Structure for (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (DB07045)