Structural Complex
Chemical ID: A1JZX
IUPAC Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[4-[[4-(pyridin-2-ylcarbamoylamino)phenyl]methyl]pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(Cc2cc[n+]([C@H]3CC[C@@H](CO[PH](=O)O[PH](=O)OC[C@@H]4CC[C@H](n5cnc6cncnc65)O4)O3)cc2)cc1)Nc1ccccn1
InChI: InChI=1S/C33H36N8O8P2/c42-33(39-29-3-1-2-14-35-29)38-25-6-4-23(5-7-25)17-24-12-15-40(16-13-24)30-10-8-26(47-30)19-45-50(43)49-51(44)46-20-27-9-11-31(48-27)41-22-37-28-18-34-21-36-32(28)41/h1-7,12-16,18,21-22,26-27,30-31,50-51H,8-11,17,19-20H2,(H-,35,38,39,42)/p+1/t26-,27-,30+,31+/m0/s1
InChI Key: LSQWRRJKLCDTRL-TUXGATLDSA-O
Physiochemical Descriptor:
Formula: C33 H38 N9 O14 P2
Molecular weight: 846.654
Hydrogen Bond Acceptor: 20
Hydrogen Bond Donor: 9
Rotatable Bonds: 21
Heavy Atoms: 58
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[4-[[4-(pyridin-2-ylcarbamoylamino)phenyl]methyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H37N9O14P2/c34-29-24-30(37-16-36-29)42(17-38-24)32-28(46)26(44)22(55-32)15-53-58(50,51)56-57(48,49)52-14-21-25(43)27(45)31(54-21)41-11-8-19(9-12-41)13-18-4-6-20(7-5-18)39-33(47)40-23-3-1-2-10-35-23/h1-12,16-17,21-22,25-28,31-32,43-46H,13-15H2,(H5-,34,35,36,37,39,40,47,48,49,50,51)/p+1/t21-,22-,25-,26-,27-,28-,31-,32-/m1/s1
InChIKey InChI 1.06 JVLHZSGKHMPWSQ-GPHOQWJVSA-O
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc(Cc6ccc(NC(=O)Nc7ccccn7)cc6)cc5)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc(Cc6ccc(NC(=O)Nc7ccccn7)cc6)cc5)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 178292097
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