Structural Complex
Chemical ID: A1JPG
IUPAC Name: 2-[[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Cc2cn(C[C@@H]3CC[C@H](n4cnc5cncnc54)O3)nn2)cc1
InChI: InChI=1S/C19H19N7O/c1-2-4-14(5-3-1)8-15-10-25(24-23-15)11-16-6-7-18(27-16)26-13-22-17-9-20-12-21-19(17)26/h1-5,9-10,12-13,16,18H,6-8,11H2/t16-,18+/m0/s1
InChI Key: QJMGZPBKJCZMBC-FUHWJXTLSA-N
Physiochemical Descriptor:
Formula: C20 H20 N8 O5
Molecular weight: 452.423
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 9
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H20N8O5/c21-17-14-18(23-8-22-17)28(9-24-14)19-16(30)15(29)13(33-19)7-27-6-11(25-26-27)5-10-3-1-2-4-12(10)20(31)32/h1-4,6,8-9,13,15-16,19,29-30H,5,7H2,(H,31,32)(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
InChIKey InChI 1.06 FRVXKLXOGHJCEM-NVQRDWNXSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(Cc5ccccc5C(O)=O)nn4)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(Cc5ccccc5C(O)=O)nn4)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(c(c1)Cc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)Cc2cn(nn2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)O
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