3D structure for 5'-S-methyl-5'-thioadenosine (DB02282)

439176
  -OEChem-10051719523D

35 37  0     1  0  0  0  0  0999 V2000
    4.0117   -2.0750   -0.7450 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.0313   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    2.5703    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.8565   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.0987   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.9584    0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    1.4441   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.3354   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.9830    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.4047    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7231    1.6846    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7183    0.7806   -0.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452    0.4729   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6472   -0.6807    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.2412   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.4307    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.9246    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.8492    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2142    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    1.3928   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.6973    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.8424    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.5354   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    0.7523   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.0326    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.3598    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    3.2111    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    2.9851   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.9637    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.4414    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -2.7830    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -4.1467   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    2.3247   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.9029    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -2.8682    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  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 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O3S

> <MOLECULAR_WEIGHT>
297.334

> <EXACT_MASS>
297.089560061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00822886279086439

> <JCHEM_AVERAGE_POLARIZABILITY>
29.256574959298177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6084927256666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012986053230014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471831338817463

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387744899685577

> <JCHEM_POLAR_SURFACE_AREA>
119.31

> <JCHEM_REFRACTIVITY>
74.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+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 5'-S-methyl-5'-thioadenosine (DB02282)

Structure for 5'-S-methyl-5'-thioadenosine (DB02282)