Structural Complex
Chemical ID: A1C9H
IUPAC Name: 1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(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-[(6P)-7-{[2-(dimethylamino)ethyl]amino}-6-(5-fluoro-1H-indol-2-yl)-1-methyl-1H-imidazo[4,5-c]pyridin-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(-c3nc4cnc(-c5cc6ccccc6[nH]5)cc4[nH]3)cc2)O1
InChI: InChI=1S/C34H33N9O7P2/c44-51(50-52(45)47-18-24-6-8-32(49-24)43-20-38-30-15-35-19-37-34(30)43)46-17-23-5-7-31(48-23)42-11-9-21(10-12-42)33-40-28-14-26(36-16-29(28)41-33)27-13-22-3-1-2-4-25(22)39-27/h1-4,9-16,19-20,23-24,31-32,51-52H,5-8,17-18H2,(H,39,40)/p+1/t23-,24-,31+,32+/m0/s1
InChI Key: UBTBZEYMDOYOSL-NJKYLCJSSA-O
Physiochemical Descriptor:
Formula: C39 H46 F N12 O13 P2
Molecular weight: 971.801
Hydrogen Bond Acceptor: 23
Hydrogen Bond Donor: 9
Rotatable Bonds: 26
Heavy Atoms: 67
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(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-[(6P)-7-{[2-(dimethylamino)ethyl]amino}-6-(5-fluoro-1H-indol-2-yl)-1-methyl-1H-imidazo[4,5-c]pyridin-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-[7-[2-(dimethylamino)ethylamino]-6-(5-fluoranyl-1~{H}-indol-2-yl)-1-methyl-imidazo[4,5-c]pyridin-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(n(C)c2c1NCCN(C)C)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/C39H45FN12O13P2/c1-49(2)11-8-42-28-27(23-13-20-12-21(40)4-5-22(20)47-23)43-14-24-30(28)50(3)36(48-24)19-6-9-51(10-7-19)38-33(55)31(53)25(63-38)15-61-66(57,58)65-67(59,60)62-16-26-32(54)34(56)39(64-26)52-18-46-29-35(41)44-17-45-37(29)52/h4-7,9-10,12-14,17-18,25-26,31-34,38-39,53-56H,8,11,15-16H2,1-3H3,(H5,41,42,44,45,48,57,58,59,60)/p+1/t25-,26-,31-,32-,33-,34-,38-,39-/m1/s1
InChIKey InChI 1.06 KSVLOXJVHDPYBQ-NHFFGGENSA-O
SMILES_CANONICAL CACTVS 3.385 CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O)c8[nH]c9ccc(F)cc9c8
SMILES CACTVS 3.385 CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O)c8[nH]c9ccc(F)cc9c8
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1c2c(cnc(c2NCCN(C)C)c3cc4cc(ccc4[nH]3)F)nc1c5cc[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 Cn1c2c(cnc(c2NCCN(C)C)c3cc4cc(ccc4[nH]3)F)nc1c5cc[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