3D structure for 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol (DB03663)

445940
  -OEChem-10051720203D

30 31  0     0  0  0  0  0  0999 V2000
    0.6305   -0.5521    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -1.6573    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -2.0842   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.3476    0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.0603   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.2123    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    3.2730    0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.4087    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4289    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.3364    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239   -0.3333    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.7745   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.7475   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    0.0034    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.1329   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -2.2220   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.8626    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.3245    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.9115    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    1.0069   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.6225    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    0.2985    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -1.2475    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.3365   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503    1.3929   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -0.1212   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -2.8362   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.1918   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    3.8170    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    3.7197    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

> <INCHI_KEY>
BEXUQVHWMLPYKY-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O2

> <MOLECULAR_WEIGHT>
235.2425

> <EXACT_MASS>
235.106924685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005097234329202074

> <JCHEM_AVERAGE_POLARIZABILITY>
23.530473126068944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9987754819999999

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.760194799479333

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185938417833828

> <JCHEM_PKA_STRONGEST_BASIC>
4.069085070353633

> <JCHEM_POLAR_SURFACE_AREA>
106.78

> <JCHEM_REFRACTIVITY>
63.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol (DB03663)

Structure for 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol (DB03663)