Structural Complex
Chemical ID: A1C6U
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-[13-(1-cyclopropylsulfonylpyrazol-4-yl)-9-oxa-4$l^{4},6,12,14-tetrazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-4-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](n2cnc3cncnc32)O1)O[PH](=O)OC[C@@H]1CC[C@H]([n+]2cc3n(c2)CCOc2cnc(-c4cnn(S(=O)(=O)C5CC5)c4)nc2-3)O1
InChI: InChI=1S/C30H35N10O10P2S/c41-51(50-52(42)47-15-21-2-6-27(49-21)39-17-34-23-10-31-16-33-30(23)39)46-14-20-1-5-26(48-20)38-13-24-28-25(45-8-7-37(24)18-38)11-32-29(36-28)19-9-35-40(12-19)53(43,44)22-3-4-22/h9-13,16-18,20-22,26-27,51-52H,1-8,14-15H2/q+1/t20-,21-,26+,27+/m0/s1
InChI Key: MOPQFMSELPRZEW-YXVKNGOVSA-N
Physiochemical Descriptor:
Formula: C30 H36 N11 O16 P2 S
Molecular weight: 900.683
Hydrogen Bond Acceptor: 26
Hydrogen Bond Donor: 7
Rotatable Bonds: 20
Heavy Atoms: 60
Systematic name
Program Version Descriptor
ACDLabs 14.52 (8R,11aP)-10-[(2R,3R,4S,5R)-5-({[(R)-{[(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]-2-[1-(cyclopropanesulfonyl)-1H-pyrazol-4-yl]-6,7-dihydroimidazo[1,5-d]pyrimido[4,5-f][1,4]oxazepin-10-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-[13-(1-cyclopropylsulfonylpyrazol-4-yl)-9-oxa-6,12,14-triaza-4-azoniatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-4-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)c1ncc2OCCn3c[n+](cc3c2n1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI InChI 1.06 InChI=1S/C30H35N11O16P2S/c31-26-21-28(34-11-33-26)40(12-35-21)30-25(45)23(43)19(56-30)10-54-59(48,49)57-58(46,47)53-9-18-22(42)24(44)29(55-18)39-8-16-20-17(52-4-3-38(16)13-39)6-32-27(37-20)14-5-36-41(7-14)60(50,51)15-1-2-15/h5-8,11-13,15,18-19,22-25,29-30,42-45H,1-4,9-10H2,(H3-,31,33,34,46,47,48,49)/p+1/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1
InChIKey InChI 1.06 YSMTXHPBMCVYSO-ZTVSOPISSA-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+]5cn6CCOc7cnc(nc7c6c5)c8cnn(c8)[S](=O)(=O)C9CC9)[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+]5cn6CCOc7cnc(nc7c6c5)c8cnn(c8)[S](=O)(=O)C9CC9)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(cn(n1)S(=O)(=O)C2CC2)c3ncc4c(n3)-c5c[n+](cn5CCO4)[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 c1c(cn(n1)S(=O)(=O)C2CC2)c3ncc4c(n3)-c5c[n+](cn5CCO4)C6C(C(C(O6)COP(=O)(O)OP(=O)(O)OCC7C(C(C(O7)n8cnc9c8ncnc9N)O)O)O)O
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