1XC

6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium

Created:	2013-07-24
Last modified:	2014-06-11

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2 entries where 1XC is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	68
Chiral Atom Count	4
Bond Count	72
Aromatic Bond Count	22

2D diagram of 1XC

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Chemical Component Summary
Name	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[6-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₂₆ H₂₅ F₂ N₃ O₁₀ P S
Molecular Weight	640.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3C4C(C(C(O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F
Canonical SMILES	CACTVS	3.385	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F
InChI	InChI	1.03	InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1
InChIKey	InChI	1.03	ZYTGSQWLYZVDKX-IGGXFAESSA-O

Related Resource References

Resource Name	Reference
PubChem	74331704

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