3D structure for 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose (DB03539)

5287668
  -OEChem-10051720173D

26 27  0     1  0  0  0  0  0999 V2000
    1.2830   -0.8398   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    0.2819    1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    2.6362   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -3.1879   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.4318   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.1107    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.8676    0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0412   -0.4167   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0019    1.1086   -0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0153    0.2846    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1157    1.5169    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6630   -2.2107   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.2894   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -0.1372    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.9620    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -0.7535   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.5731   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.2454   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    1.7919    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -2.1777   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.5072    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.0791    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    2.8075    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -4.0349   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.2925    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.2054    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03539

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]2([H])N=C(O[C@@]2([H])[C@]1([H])CO)N=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
YJMIXNAZGREWGZ-GKHCUFPYSA-N

> <FORMULA>
C8H12N2O4

> <MOLECULAR_WEIGHT>
200.1919

> <EXACT_MASS>
200.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.49034052705019e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.910323738942466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.149448662

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.59274971201227

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.121336012637249

> <JCHEM_PKA_STRONGEST_BASIC>
2.6600722487713844

> <JCHEM_POLAR_SURFACE_AREA>
94.64000000000001

> <JCHEM_REFRACTIVITY>
44.9534

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 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 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose (DB03539)

Structure for 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose (DB03539)