3D structure for (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL (DB08255)

11507040
  -OEChem-10051721173D

33 34  0     1  0  0  0  0  0999 V2000
   -0.8634   -1.6726    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -1.0773    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    2.8315    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.7900   -1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -2.2023   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.6845    1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.6219    1.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5336    1.4475    0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0043    1.1130   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3877   -0.8454    1.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1791   -0.3986   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9905   -0.4007    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -0.7919   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.6372    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -0.1434   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -0.3191   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.0782    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.3015   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.4957    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.2478    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.7670   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -0.4979    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.3538   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -0.1012    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.7023    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.3418   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.7484   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.6796   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.9171   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -2.5854    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    0.2407   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.3741   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    0.0463   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
QWOPEBCGKASVQP-QXOHVQIXSA-N

> <FORMULA>
C10H17NO4S

> <MOLECULAR_WEIGHT>
247.311

> <EXACT_MASS>
247.087828727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2333807310169064e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235639552804415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.22480399699999987

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103517991157597

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.806539075795774

> <JCHEM_PKA_STRONGEST_BASIC>
2.3808979429147406

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
59.532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+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 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL (DB08255)

Structure for (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL (DB08255)