O1G

3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose

Created: 2013-04-10
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count5
Bond Count54
Aromatic Bond Count6
2D diagram of O1G
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Chemical Component Summary

Name3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose
Synonyms3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se; 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-D-glucose; 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-glucose
Systematic Name (OpenEye OEToolkits)[(2R,3S,4S,5R,6S)-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,5,6-tris(oxidanyl) oxan-2-yl]methyl dihydrogen phosphate
FormulaC14 H22 N2 O13 P2
Molecular Weight488.278
TypeD-SACCHARIDE, ALPHA LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(O)O)C
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P](O)(O)=O)[CH]2O)c1O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)O)COP(=O)(O)O)O)O
Canonical SMILESCACTVS3.370 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@H]2O)c1O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O)COP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C14H22N2O13P2/c1-6-11(17)8(7(2-15-6)4-27-30(21,22)23)3-16-10-12(18)9(5-28-31(24,25)26)29-14(20)13(10)19/h2-3,9-10,12-14,17-20H,4-5H2,1H3,(H2,21,22,23)(H2,24,25,26)/b16-3+/t9-,10+,12-,13-,14+/m1/s1
InChIKeyInChI1.03 QZSIYKBKRPMGJB-ZKLPQXMUSA-N