3D structure for (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester (DB03392)

656959
  -OEChem-10051720143D

36 36  0     1  0  0  0  0  0999 V2000
   -2.5288   -0.4888    0.3678 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.7201   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -2.0292   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.7088    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.8297    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    3.4189   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.9394   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.1336    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -0.9507    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.9612   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.1446    0.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8922    0.2843   -0.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2049   -1.6016   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7312    1.2188    0.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1394   -0.5531    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9351    2.6273   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -0.4472   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    1.8337    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.2221    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.2921   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.7912   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.2948    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.4793    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    2.6255   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    3.0923   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -1.9339   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -2.9293   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.7406    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -3.2093   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    2.9914   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645   -0.9252   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -0.6898   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    0.6337   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.4225    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    2.8838    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    1.7656    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03392

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(NP(=O)(OC)OC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
LJBUJRWZZYUNKX-JAJWTYFOSA-N

> <FORMULA>
C8H18NO8P

> <MOLECULAR_WEIGHT>
287.2042

> <EXACT_MASS>
287.077003069

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.454687318839753e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.680306675881802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.0293444080000005

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.0033994241073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.331853685038148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802568579608586

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
57.710699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+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 (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester (DB03392)

Structure for (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester (DB03392)