4M2

3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine

Created:	2015-04-14
Last modified:	2021-03-01

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1 entries where 4M2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	107
Chiral Atom Count	12
Bond Count	112
Aromatic Bond Count	16

2D diagram of 4M2

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Chemical Component Summary
Name	3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine
Synonyms	A201A
Systematic Name (OpenEye OEToolkits)	(E)-3-[4-[(2S,3S,4S,5Z)-5-[2-[(2S,3S,4R,5R,6R)-4,5-dimethoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-1-methoxy-ethylidene]-3,4-bis(oxidanyl)oxolan-2-yl]oxyphenyl]-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-methyl-prop-2-enamide
Formula	C₃₇ H₅₀ N₆ O₁₄
Molecular Weight	802.825
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O)C4O)cc5)C)=O)C(O6)CO)O)N(C)C
SMILES	CACTVS	3.385	CO[CH]1[CH](C)O[CH](OCC(OC)=C2O[CH](Oc3ccc(cc3)C=C(C)C(=O)N[CH]4[CH](O)[CH](O[CH]4CO)n5cnc6c(ncnc56)N(C)C)[CH](O)[CH]2O)[CH](O)[CH]1OC
SMILES	OpenEye OEToolkits	1.9.2	CC1C(C(C(C(O1)OCC(=C2C(C(C(O2)Oc3ccc(cc3)C=C(C)C(=O)NC4C(OC(C4O)n5cnc6c5ncnc6N(C)C)CO)O)O)OC)O)OC)OC
Canonical SMILES	CACTVS	3.385	CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C(=C/2\[C@H]([C@@H]([C@H](O2)Oc3ccc(cc3)/C=C(\C)/C(=O)N[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N(C)C)CO)O)O)/OC)O)OC)OC
InChI	InChI	1.03	InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1
InChIKey	InChI	1.03	HELPZWNRUYNCJQ-NADCVASFSA-N

Related Resource References

Resource Name	Reference
PubChem	137348262

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