lithium [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-[6-[[2-(6-azanylhexylamino)-2-oxidanylidene-ethyl]amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate

Systemtic Name: lithium [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-[6-[[2-(6-azanylhexylamino)-2-oxidanylidene-ethyl]amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate Openeye Name: lithium [[(2R,3S,4R,5R)-5-[6-[[2-(6-aminohexylamino)-2-oxo-ethyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate CAS Name: lithium [[(2R,3S,4R,5R)-5-[6-[[2-(6-aminohexylamino)-2-oxoethyl]amino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name: lithium [[(2R,3S,4R,5R)-5-[6-[[2-(6-aminohexylamino)-2-oxoethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate Traditional Name: lithium [[(2R,3S,4R,5R)-5-[6-[[2-(6-aminohexylamino)-2-keto-ethyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate Formula: C29H42LiN9O15P2 MolecularWeight: 825.583602

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Descriptors Computed from Structure

Canonical SMILES:

[Li+].C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5NCC(=O)NCCCCCCN)O)O)O)O)C(=O)N

Isomeric SMILES

[Li+].C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5NCC(=O)NCCCCCCN)O)O)O)O)C(=O)N

InChI

InChI=1S/C29H43N9O15P2.Li/c30-7-3-1-2-4-8-32-19(39)10-33-26-20-27(35-14-34-26)38(15-36-20)29-24(43)22(41)18(52-29)13-50-55(47,48)53-54(45,46)49-12-17-21(40)23(42)28(51-17)37-9-5-6-16(11-37)25(31)44;/h5-6,9,11,14-15,17-18,21-24,28-29,40-43H,1-4,7-8,10,12-13,30H2,(H5-,31,32,33,34,35,39,44,45,46,47,48);/q;+1/p-1/t17-,18-,21-,22-,23-,24-,28-,29-;/m1./s1