Structural Complex
Chemical ID: A1EWA
IUPAC Name: ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 4-[2,4-bis(chloranyl)phenoxy]butanethioate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCO[PH](=O)O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)CCCOc1ccccc1
InChI: InChI=1S/C29H40N6O10P2S/c36-25(31-13-12-26(37)32-14-17-48-28(38)9-5-15-41-22-6-2-1-3-7-22)8-4-16-42-46(39)45-47(40)43-19-23-10-11-27(44-23)35-21-34-24-18-30-20-33-29(24)35/h1-3,6-7,18,20-21,23,27,46-47H,4-5,8-17,19H2,(H,31,36)(H,32,37)/t23-,27+/m0/s1
InChI Key: YRJZSFAWTSQFJJ-WNCULLNHSA-N
Physiochemical Descriptor:
Formula: C31 H44 Cl2 N7 O18 P3 S
Molecular weight: 998.609
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 9
Rotatable Bonds: 33
Heavy Atoms: 62
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 4-[2,4-bis(chloranyl)phenoxy]butanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H44Cl2N7O18P3S/c1-31(2,26(44)29(45)36-8-7-21(41)35-9-11-62-22(42)4-3-10-53-19-6-5-17(32)12-18(19)33)14-55-61(51,52)58-60(49,50)54-13-20-25(57-59(46,47)48)24(43)30(56-20)40-16-39-23-27(34)37-15-38-28(23)40/h5-6,12,15-16,20,24-26,30,43-44H,3-4,7-11,13-14H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t20-,24-,25-,26-,30-/m1/s1
InChIKey InChI 1.06 IGDJIRIYNBGIRV-BNSPYCSOSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCOc4ccc(Cl)cc4Cl
SMILES CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCOc4ccc(Cl)cc4Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCOc4ccc(cc4Cl)Cl)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCOc4ccc(cc4Cl)Cl)O
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