[(2S,4R,5R)-4-[[(2S,4R,5R)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidanyl-phosphoryl]oxy-5-[[6-azanyl-5-(methylideneamino)pyrimidin-4-yl]-methyl-amino]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[[6-azanyl-5-(methylideneamino)pyrimidin-4-yl]-methyl-amino]oxolan-2-yl]methyl [(2R,3R,5S)-5-(hydroxymethyl)-2-[methyl-[5-(methylideneamino)-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]oxolan-3-yl] hydrogen phosphate

Systemtic Name: [(2S,4R,5R)-4-[[(2S,4R,5R)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidanyl-phosphoryl]oxy-5-[[6-azanyl-5-(methylideneamino)pyrimidin-4-yl]-methyl-amino]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[[6-azanyl-5-(methylideneamino)pyrimidin-4-yl]-methyl-amino]oxolan-2-yl]methyl [(2R,3R,5S)-5-(hydroxymethyl)-2-[methyl-[5-(methylideneamino)-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]oxolan-3-yl] hydrogen phosphate Openeye Name: [(2S,4R,5R)-5-[[6-amino-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]-4-[[(2S,4R,5R)-5-[[6-amino-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3R,5S)-2-[[6-(benzylamino)-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: [(2S,4R,5R)-5-[[6-amino-5-(methyleneamino)-4-pyrimidinyl]-methylamino]-4-[[(2S,4R,5R)-5-[[6-amino-5-(methyleneamino)-4-pyrimidinyl]-methylamino]-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methyl [(2R,3R,5S)-5-(hydroxymethyl)-2-[methyl-[5-(methyleneamino)-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]-3-oxolanyl] hydrogen phosphate IUPAC Name: [(2S,4R,5R)-5-[[6-amino-5-(methylideneamino)pyrimidin-4-yl]-methylamino]-4-[[(2S,4R,5R)-5-[[6-amino-5-(methylideneamino)pyrimidin-4-yl]-methylamino]-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3R,5S)-2-[[6-(benzylamino)-5-(methylideneamino)pyrimidin-4-yl]-methylamino]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate Traditional Name: [(2S,4R,5R)-4-[[(2S,4R,5R)-4-[2-(adenin-9-ylmethoxy)ethoxy-hydroxy-phosphoryl]oxy-5-[[6-amino-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-[[6-amino-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]tetrahydrofuran-2-yl]methyl [(2R,3R,5S)-2-[[6-(benzylamino)-5-(methyleneamino)pyrimidin-4-yl]-methyl-amino]-5-methylol-tetrahydrofuran-3-yl] hydrogen phosphate Formula: C48H65N20O17P3 MolecularWeight: 1287.074783

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1C(CC(O1)CO)OP(=O)(O)OCC2CC(C(O2)N(C)C3=NC=NC(=C3N=C)N)OP(=O)(O)OCC4CC(C(O4)N(C)C5=NC=NC(=C5N=C)N)OP(=O)(O)OCCOCN6C=NC7=C6N=CN=C7N)C8=NC=NC(=C8N=C)NCC9=CC=CC=C9

Isomeric SMILES

CN([C@H]1[C@@H](C[C@H](O1)CO)OP(=O)(O)OC[C@@H]2C[C@H]([C@@H](O2)N(C)C3=NC=NC(=C3N=C)N)OP(=O)(O)OC[C@@H]4C[C@H]([C@@H](O4)N(C)C5=NC=NC(=C5N=C)N)OP(=O)(O)OCCOCN6C=NC7=C6N=CN=C7N)C8=NC=NC(=C8N=C)NCC9=CC=CC=C9

InChI

InChI=1S/C48H65N20O17P3/c1-52-34-38(49)56-21-60-42(34)65(4)47-32(83-86(70,71)77-13-12-76-26-68-25-64-36-40(51)58-23-63-45(36)68)15-29(81-47)19-79-88(74,75)85-33-16-30(82-48(33)66(5)43-35(53-2)39(50)57-22-61-43)20-78-87(72,73)84-31-14-28(18-69)80-46(31)67(6)44-37(54-3)41(59-24-62-44)55-17-27-10-8-7-9-11-27/h7-11,21-25,28-33,46-48,69H,1-3,12-20,26H2,4-6H3,(H,70,71)(H,72,73)(H,74,75)(H2,49,56,60)(H2,50,57,61)(H2,51,58,63)(H,55,59,62)/t28-,29-,30-,31+,32+,33+,46+,47+,48+/m0/s1