Structural Complex
Chemical ID: A1CCP
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]oxy-[[[[(3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](C[PH](=O)O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)O[PH](=O)OC[C@@H]1CC[C@@H](n2cnc3cncnc32)O1
InChI: InChI=1S/C21H28N8O10P4/c30-40(38-42(32)34-7-14-1-3-18(36-14)28-11-26-16-5-22-9-24-20(16)28)13-41(31)39-43(33)35-8-15-2-4-19(37-15)29-12-27-17-6-23-10-25-21(17)29/h5-6,9-12,14-15,18-19,40-43H,1-4,7-8,13H2/t14-,15-,18-,19+/m0/s1
InChI Key: HIOMIWSDTXPXLC-STEAMIEHSA-N
Physiochemical Descriptor:
Formula: C21 H30 N10 O18 P4
Molecular weight: 834.414
Hydrogen Bond Acceptor: 28
Hydrogen Bond Donor: 10
Rotatable Bonds: 24
Heavy Atoms: 53
Systematic name
Program Version Descriptor
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]oxy-[[[[(3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H30N10O18P4/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(46-20)1-44-52(40,41)48-50(36,37)7-51(38,39)49-53(42,43)45-2-9-13(33)15(35)21(47-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,22,24,26)(H2,23,25,27)/t8-,9?,12-,13?,14-,15?,20-,21?/m1/s1
InChIKey InChI 1.06 YUVFOJNMZCEVNK-TUJSLMCJSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OCC4[C@H]([C@@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)N
SMILES OpenEye OEToolkits 3.1.0.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)N
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