[(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]-2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]propyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

Systemtic Name: [(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]-2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]propyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate Openeye Name: [(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]-2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]propyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate CAS Name: [(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]-2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]propyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate IUPAC Name: [(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]propyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate Traditional Name: [(2R,3S,5R)-2-[2,3-bis[(2S,3S,5R)-5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl]-2-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy]propyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate Formula: C40H51N14O22P3 MolecularWeight: 1172.834823

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(CC3C(CC(O3)N4C=NC5=C4N=CN=C5N)O)(CC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C8C(CC(O8)N9C=NC1=C9N=CN=C1N)O)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=CN=C5N)O)(C[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=O)NC7=O)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=CN=C1N)O)O

InChI

InChI=1S/C40H51N14O22P3/c1-16-9-51(38(60)49-36(16)58)25-4-19(56)24(72-25)11-69-40(31-20(57)5-27(73-31)54-15-48-30-33(42)44-13-46-35(30)54,7-22-18(55)3-26(70-22)53-14-47-29-32(41)43-12-45-34(29)53)8-23-21(74-78(65,66)76-79(67,68)75-77(62,63)64)6-28(71-23)52-10-17(2)37(59)50-39(52)61/h9-10,12-15,18-28,31,55-57H,3-8,11H2,1-2H3,(H,65,66)(H,67,68)(H2,41,43,45)(H2,42,44,46)(H,49,58,60)(H,50,59,61)(H2,62,63,64)/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,31-,40?/m0/s1