Structural Complex
Chemical ID: A1JPD
IUPAC Name: 4-[[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-6,8-dihydropurin-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: C1=NCC2=NCN([C@H]3CC[C@@H](Cn4nncc4Cc4ccccc4)O3)C2=N1
InChI: InChI=1S/C19H21N7O/c1-2-4-14(5-3-1)8-15-9-23-24-26(15)11-16-6-7-18(27-16)25-13-22-17-10-20-12-21-19(17)25/h1-5,9,12,16,18H,6-8,10-11,13H2/t16-,18+/m0/s1
InChI Key: DQNCNZGPBWJXJM-FUHWJXTLSA-N
Physiochemical Descriptor:
Formula: C20 H22 N8 O5
Molecular weight: 454.439
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 9
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-6,8-dihydropurin-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/C20H22N8O5/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(30)15(29)13(33-19)7-28-12(6-25-26-28)5-10-1-3-11(4-2-10)20(31)32/h1-4,6,8,13,15-17,19,29-30H,5,7,9,21H2,(H,31,32)/t13-,15-,16-,17-,19-/m1/s1
InChIKey InChI 1.06 XTJPYRLPZJYDOR-OAIGWWADSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H]1N=CN=C2N(CN=C12)[C@@H]3O[C@H](Cn4nncc4Cc5ccc(cc5)C(O)=O)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 N[CH]1N=CN=C2N(CN=C12)[CH]3O[CH](Cn4nncc4Cc5ccc(cc5)C(O)=O)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2cnnn2C[C@@H]3[C@H]([C@H]([C@@H](O3)N4CN=C5C4=NC=NC5N)O)O)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2cnnn2CC3C(C(C(O3)N4CN=C5C4=NC=NC5N)O)O)C(=O)O
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