Structural Complex
Chemical ID: LQ1
IUPAC Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)O[C@@H]1CO[C@@H](n2cnc3cncnc32)C1
InChI: InChI=1S/C19H21N8O5P/c28-33(32-13-3-17(29-6-13)27-11-25-15-5-21-9-23-19(15)27)30-7-12-1-2-16(31-12)26-10-24-14-4-20-8-22-18(14)26/h4-5,8-13,16-17,33H,1-3,6-7H2/t12-,13-,16+,17+/m0/s1
InChI Key: JVEGFLWUNMGRSW-WRFANHODSA-N
Physiochemical Descriptor:
Formula: C20 H28 N10 O19 P4
Molecular weight: 836.387
Hydrogen Bond Acceptor: 29
Hydrogen Bond Donor: 10
Rotatable Bonds: 24
Heavy Atoms: 53
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(45-19)1-43-51(37,38)47-14-8(2-44-52(39,40)49-53(41,42)48-50(34,35)36)46-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey InChI 1.03 QHDLNUXBTZGUIH-XPWFQUROSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)n5cnc6c5ncnc6N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
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