LQJ

3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine

Created:	2019-03-08
Last modified:	2019-07-31

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5 entries where LQJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	8
Bond Count	74
Aromatic Bond Count	20

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Chemical Component Summary
Name	3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[(3~{a}~{S},4~{S},6~{S},6~{a}~{S})-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
Formula	C₂₀ H₂₄ N₁₀ O₁₂ P₂
Molecular Weight	658.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	P(O)(OC3C(CO)OC(n2c1c(c(ncn1)N)nc2)C3O)(=O)OCC6OC(n4cnc5c4ncnc5N)C7C6OP(=O)(O)O7
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH]5O[P](O)(=O)O[CH]45)n6cnc7c(N)ncnc67)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C5C(C(O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]4[C@H]5[C@@H]([C@H](O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N
InChI	InChI	1.03	InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1
InChIKey	InChI	1.03	ZKDCIJKZCQKMKS-RJLGOGMOSA-N