3D structure for M7, 7-demethylated M1 Pentoxifylline

53689847
  -OEChem-03012115113D

37 38  0     1  0  0  0  0  0999 V2000
    3.5534    1.7064   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -2.6143   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.9476    2.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.8599    0.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.2322    0.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -0.8157   -1.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.2517   -0.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.7495    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.3814    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -1.6542    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -0.5166   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.8107   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1910   -1.4740   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4845    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.6105   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.6613   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.6562   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.5918    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.3335   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -2.2293   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.3969    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.2798    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.0894    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -2.6658    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2557    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.9760   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -1.2022    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.2761    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    0.2523   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -0.0094   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6280   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.6545   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.6371    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.2735    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    2.9043    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    0.4337   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    2.5513   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](O)CCCCN1C(=O)N(C)C2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1

> <INCHI_KEY>
BMMSHXKNEHRMPT-MRVPVSSYSA-N

> <FORMULA>
C12H18N4O3

> <MOLECULAR_WEIGHT>
266.301

> <EXACT_MASS>
266.137890456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1345758206841369

> <JCHEM_AVERAGE_POLARIZABILITY>
27.93324017709626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5R)-5-hydroxyhexyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
-0.020957569666666648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.68303306498672

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.808261918607147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7220245020168742

> <JCHEM_POLAR_SURFACE_AREA>
89.53000000000002

> <JCHEM_REFRACTIVITY>
69.75659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <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 M7, 7-demethylated M1 Pentoxifylline

Structure for M7, 7-demethylated M1 Pentoxifylline