9K5

[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate

Created:	2017-05-28
Last modified:	2024-09-27

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1 entries where 9K5 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	16

2D diagram of 9K5

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Chemical Component Summary
Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
Formula	C₁₇ H₁₆ F N₅ O₇ S
Molecular Weight	453.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)S(=O)(=O)F)C(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)S(=O)(=O)F)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.03	InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey	InChI	1.03	OZYWTUCVPSLDJN-XNIJJKJLSA-N

Related Resource References

Resource Name	Reference
PubChem	15124200

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