Structural Complex
Chemical ID: A1JDM
IUPAC Name: [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](/C=C/[C@@H]1CC[C@H](n2cnc3cncnc32)O1)O[C@@H]1CO[C@@H](n2cnc3cncnc32)C1
InChI: InChI=1S/C20H21N8O4P/c29-33(32-14-5-18(30-8-14)28-12-26-16-7-22-10-24-20(16)28)4-3-13-1-2-17(31-13)27-11-25-15-6-21-9-23-19(15)27/h3-4,6-7,9-14,17-18,33H,1-2,5,8H2/b4-3+/t13-,14-,17+,18+/m0/s1
InChI Key: ZYGUPPXXZYXSED-JENUYLGCSA-N
Physiochemical Descriptor:
Formula: C21 H25 F N10 O10 P2
Molecular weight: 658.430
Hydrogen Bond Acceptor: 20
Hydrogen Bond Donor: 6
Rotatable Bonds: 15
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H25FN10O10P2/c22-13-16(11(4-39-44(36,37)38)41-21(13)32-8-30-15-18(24)26-6-28-20(15)32)42-43(34,35)2-1-10-9(33)3-12(40-10)31-7-29-14-17(23)25-5-27-19(14)31/h1-2,5-13,16,21,33H,3-4H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)(H2,36,37,38)
InChIKey InChI 1.06 SGIFLIAUADEBFS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@H]3C[C@@H](O)[C@@H](O3)\C=C/[P](O)(=O)O[C@H]4[C@@H](F)[C@H](O[C@@H]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](O3)C=C[P](O)(=O)O[CH]4[CH](F)[CH](O[CH]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)C=CP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3CC(C(O3)C=CP(=O)(O)OC4C(OC(C4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N
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