3D structure for Methylliberine (DB17930)

15872156
  -OEChem-06242300463D

28 29  0     0  0  0  0  0  0999 V2000
   -3.1797    0.9135   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.6825    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.8096    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.8276    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.3818   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.9937   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.2545   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.6191   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.6905   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.4468    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.6050    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.4089   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.1004    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.8164   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.8292   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    2.1895    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -2.6922   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.6249    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -1.9532    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    3.1891   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    3.0950   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    3.2550    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -1.6248   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5585    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.8923   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    2.9682   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    2.2407    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    2.3772    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC2=C(N(C)C(=O)N2C)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3

> <INCHI_KEY>
ZVQXCXPGLSBNCX-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O3

> <MOLECULAR_WEIGHT>
224.22

> <EXACT_MASS>
224.090940262

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6220013727163716

> <JCHEM_AVERAGE_POLARIZABILITY>
22.023099499967664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-1,7,9-trimethyl-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <JCHEM_LOGP>
0.05926677766666659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.262941525959283

> <JCHEM_POLAR_SURFACE_AREA>
65.45

> <JCHEM_REFRACTIVITY>
65.5916

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methylliberine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Methylliberine (DB17930)

Structure for Methylliberine (DB17930)