3D structure for (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (DB04776)

5289296
  -OEChem-10051720423D

55 57  0     1  0  0  0  0  0999 V2000
    5.5713   -1.6403    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    2.6547   -0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.4261    1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -1.9342    0.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    0.3198   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.8131    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.7489    1.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.0514   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    1.4171   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.0942    0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2110    1.5363    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    0.3964    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -3.5802   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.7441    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    3.4582   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    2.9402   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    2.2889   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.5064    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.7617    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -4.2155   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.6487    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.8623    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.2856    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.5296   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -0.3786   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -1.6225   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.0468   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.1126   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -1.5822   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -4.1370    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -3.7034   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.7063    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    4.4993   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    1.9002   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    3.4781    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    3.3720   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    2.3686   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    2.6975   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.2248   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -2.0309    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -0.4453    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.6761    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.7598    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -3.6785   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -4.2271   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -5.2527   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.4375    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    2.1827    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    2.3090    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    0.2383    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.9830   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -1.1439   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7246    0.0699   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -2.1430   -2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -1.1190   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1

> <INCHI_KEY>
YPYWONAECUVKHY-MRXNPFEDSA-N

> <FORMULA>
C20H28N6O

> <MOLECULAR_WEIGHT>
368.4759

> <EXACT_MASS>
368.232459548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09595735808010775

> <JCHEM_AVERAGE_POLARIZABILITY>
42.150270672005284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.528048802000001

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.431292873246088

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.316298432976344

> <JCHEM_PKA_STRONGEST_BASIC>
5.057898475031869

> <JCHEM_POLAR_SURFACE_AREA>
79.1

> <JCHEM_REFRACTIVITY>
110.37910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 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 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (DB04776)

Structure for (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (DB04776)