3D structure for 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine (DB03735)

97184
  -OEChem-10051720213D

32 34  0     1  0  0  0  0  0999 V2000
   -2.0869    0.2724   -0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -2.3730   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    2.3266   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    0.1356   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.8362    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.6676   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -0.8618   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.5815   -0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2083   -1.1475    0.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7473   -1.0693    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.0232   -0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8331    1.2969    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.3903   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    1.4771    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6789    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.4076    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -1.8066   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    1.4429    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.4129   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.1253    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -0.3350    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -2.0230    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -0.2137   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    1.6244    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.1532    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.1416    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -2.3499   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    3.1271   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.8111   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.9153    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    1.0047    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    2.2128   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  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
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(C)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1

> <INCHI_KEY>
SJXRKKYXNZWKDB-DJLDLDEBSA-N

> <FORMULA>
C11H14N4O3

> <MOLECULAR_WEIGHT>
250.2539

> <EXACT_MASS>
250.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009476264364391274

> <JCHEM_AVERAGE_POLARIZABILITY>
24.815522584220837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.8244872156666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785104071288176

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886743465220665

> <JCHEM_PKA_STRONGEST_BASIC>
2.9779138520921866

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
61.262499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 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 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine (DB03735)

Structure for 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine (DB03735)