Structural Complex
Chemical ID: A1C9A
IUPAC Name: 1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-[(4S,6P)-6-(5-fluoro-1H-indol-2-yl)imidazo[1,2-a]pyrazin-2-yl]pyridin-1-ium (non-preferred name)
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)O[PH](=O)OC[C@@H]1CC[C@H]([n+]2ccc(-c3cn4cc(-c5cc6ccccc6[nH]5)ncc4n3)cc2)O1
InChI: InChI=1S/C34H34N9O7P2/c44-51(50-52(45)47-19-25-6-8-33(49-25)43-21-38-28-14-35-20-37-34(28)43)46-18-24-5-7-32(48-24)41-11-9-22(10-12-41)29-16-42-17-30(36-15-31(42)40-29)27-13-23-3-1-2-4-26(23)39-27/h1-4,9-17,20-21,24-25,32-33,39,51-52H,5-8,18-19H2/q+1/t24-,25-,32+,33+/m0/s1
InChI Key: VFUMMJRJSAUBSL-DVAJUQJRSA-N
Physiochemical Descriptor:
Formula: C34 H34 F N10 O13 P2
Molecular weight: 871.639
Hydrogen Bond Acceptor: 21
Hydrogen Bond Donor: 8
Rotatable Bonds: 19
Heavy Atoms: 60
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-[(4S,6P)-6-(5-fluoro-1H-indol-2-yl)imidazo[1,2-a]pyrazin-2-yl]pyridin-1-ium (non-preferred name)
OpenEye OEToolkits 3.1.0.0 [[(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})-5-[4-[6-(5-fluoranyl-1~{H}-indol-2-yl)imidazo[1,2-a]pyrazin-2-yl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1cc2cc([NH]c2cc1)c1ncc2nc(cn2c1)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI InChI 1.06 InChI=1S/C34H33FN10O13P2/c35-18-1-2-19-17(7-18)8-20(41-19)22-11-44-10-21(42-25(44)9-37-22)16-3-5-43(6-4-16)33-29(48)27(46)23(56-33)12-54-59(50,51)58-60(52,53)55-13-24-28(47)30(49)34(57-24)45-15-40-26-31(36)38-14-39-32(26)45/h1-11,14-15,23-24,27-30,33-34,41,46-49H,12-13H2,(H3-,36,38,39,50,51,52,53)/p+1/t23-,24-,27-,28-,29-,30-,33-,34-/m1/s1
InChIKey InChI 1.06 ZVKQTBFDLDWLCK-VUBWYVBTSA-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(cc5)c6cn7cc(ncc7n6)c8[nH]c9ccc(F)cc9c8)[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(cc5)c6cn7cc(ncc7n6)c8[nH]c9ccc(F)cc9c8)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc2c(cc1F)cc([nH]2)c3cn4cc(nc4cn3)c5cc[n+](cc5)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)O)O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc2c(cc1F)cc([nH]2)c3cn4cc(nc4cn3)c5cc[n+](cc5)C6C(C(C(O6)COP(=O)(O)OP(=O)(O)OCC7C(C(C(O7)n8cnc9c8ncnc9N)O)O)O)O
Feedback Form
Name
Email
Institute
Feedback