Structural Complex
Chemical ID: A1C64
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})-5-[3-[4-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OC[C@@H]1CC[C@H](n2cc[n+](-c3nccc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)c2)O1)O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1
InChI: InChI=1S/C28H33N10O9P2S/c39-48(47-49(40)44-15-21-2-6-26(46-21)37-17-32-24-12-29-16-31-27(24)37)43-14-20-1-5-25(45-20)35-9-10-36(18-35)28-30-8-7-23(34-28)19-11-33-38(13-19)50(41,42)22-3-4-22/h7-13,16-18,20-22,25-26,48-49H,1-6,14-15H2/q+1/t20-,21-,25+,26+/m0/s1
InChI Key: COLFINKXKGZEEP-KPOMPZIKSA-N
Physiochemical Descriptor:
Formula: C28 H34 N11 O15 P2 S
Molecular weight: 858.647
Hydrogen Bond Acceptor: 25
Hydrogen Bond Donor: 7
Rotatable Bonds: 21
Heavy Atoms: 57
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]-3-{(4M)-4-[1-(cyclopropanesulfonyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1H-imidazol-3-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-[3-[4-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-2-yl]imidazol-3-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S(=O)(C1CC1)n1cc(cn1)c1nc(ncc1)[n+]1ccn(c1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI InChI 1.06 InChI=1S/C28H33N11O15P2S/c29-24-19-25(32-11-31-24)38(12-33-19)27-23(43)21(41)18(53-27)10-51-56(46,47)54-55(44,45)50-9-17-20(40)22(42)26(52-17)36-5-6-37(13-36)28-30-4-3-16(35-28)14-7-34-39(8-14)57(48,49)15-1-2-15/h3-8,11-13,15,17-18,20-23,26-27,40-43H,1-2,9-10H2,(H3-,29,31,32,44,45,46,47)/p+1/t17-,18-,20-,21-,22-,23-,26-,27-/m1/s1
InChIKey InChI 1.06 JFCHBAHPTOIUPD-NUGCJFILSA-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)n5cc[n+](c5)c6nccc(n6)c7cnn(c7)[S](=O)(=O)C8CC8)[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)n5cc[n+](c5)c6nccc(n6)c7cnn(c7)[S](=O)(=O)C8CC8)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cnc(nc1c2cnn(c2)S(=O)(=O)C3CC3)[n+]4ccn(c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1cnc(nc1c2cnn(c2)S(=O)(=O)C3CC3)[n+]4ccn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O
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