POQ

BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHATE

Created: 2005-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count13
Bond Count73
Aromatic Bond Count0
2D diagram of POQ
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Chemical Component Summary

NameBIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2R,3R,4S,5S)-6-[[[(3S,4S,5R,6R)-5-(ethoxy-hydroxy-phosphoryl)oxy-3,4,6-trihydroxy-oxan-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2,4,5-trihydroxy-oxan-3-yl] ethyl hydrogen phosphate
FormulaC16 H33 O20 P3
Molecular Weight638.343
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O
SMILESCACTVS3.341CCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)OC[CH]2O[CH](O)[CH](O[P](O)(=O)OCC)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CCOP(=O)(O)OC1C(C(C(OC1O)COP(=O)(O)OCC2C(C(C(C(O2)O)OP(=O)(O)OCC)O)O)O)O
Canonical SMILESCACTVS3.341 CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CCO[P@@](=O)(O)O[C@@H]1[C@H]([C@@H](C(O[C@H]1O)COP(=O)(O)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O[P@@](=O)(O)OCC)O)O)O)O
InChIInChI1.03 InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKeyInChI1.03 QTCHWELPTUAUQX-ASCZGESISA-N