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

Systemtic Name: [[5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [5-[6-[[2-(6-azanylhexylamino)-2-oxidanylidene-ethyl]amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [[5-[6-[[2-(6-aminohexylamino)-2-oxo-ethyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[5-[6-[[2-(6-aminohexylamino)-2-oxoethyl]amino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[5-[6-[[2-(6-aminohexylamino)-2-oxoethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[5-[6-[[2-(6-aminohexylamino)-2-keto-ethyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C29H44N9O15P2+ MolecularWeight: 820.658482

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Descriptors Computed from Structure

Canonical SMILES:

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

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

InChI

InChI=1S/C29H43N9O15P2/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)/p+1