3D structure for 9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine (DB03952)

447724
  -OEChem-10051720253D

36 38  0     1  0  0  0  0  0999 V2000
    1.7402   -0.3416   -1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    2.3587   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    2.3373    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -0.9349    0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.2082   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -1.9204    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.5345   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    0.6836   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.0429   -0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8879    1.2051    0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4477    1.0953    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7750    0.5314   -0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5316   -1.2516    0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7311    0.2814   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4698   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -1.5353    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -0.7948    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.5598    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    1.6393   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184   -1.6073    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.1513   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.3158    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.4016    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    1.3130   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -1.5230    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -3.3110   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -2.7800   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -2.2714   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.3794   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    2.9603    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.1714    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.4683    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    2.6223   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.0186    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -1.1977    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -2.4189   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(O)[C@@]1([H])O[C@@]([H])(N2C=NC3=C(C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1

> <INCHI_KEY>
XJZDIUOABWMPLZ-FHQKJXBVSA-N

> <FORMULA>
C12H16N4O4

> <MOLECULAR_WEIGHT>
280.2798

> <EXACT_MASS>
280.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009032904523188511

> <JCHEM_AVERAGE_POLARIZABILITY>
27.53598639972954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-[(1R)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.3085502540000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.850551111639309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449651774671134

> <JCHEM_PKA_STRONGEST_BASIC>
2.9588170668961262

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
67.19200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 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 9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine (DB03952)

Structure for 9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine (DB03952)