Chem
J-GLOBAL ID:200907016853278827   Nikkaji number:J2.286.355J

[5′-O-[[5′-O-[[5′-O-(4,4′-Dimethoxytrityl)-N-isobutyl-3′-deoxyguanosine-3′-yl]oxyphosphinyl]-N-benzoyl-3′-deoxycytidine-3′-yl]oxyphosphinyl]-N-benzoyl-3′-deoxyadenosine-3′-yl]oxyphosphinic acid 3′-O-(4-oxopentanoyl)-5′-deoxythymidine-5′-yl ester

[5′-O-[[5′-O-[[5′-O-(4,4′-ジメトキシトリチル)-N-イソブチル-3′-デオキシグアノシン-3′-イル]オキシホスフィニル]-N-ベンゾイル-3′-デオキシシチジン-3′-イル]オキシホスフィニル]-N-ベンゾイル-3′-デオキシアデノシン-3′-イル]オキシホスフィン酸3′-O-(4-オキソペンタノイル)-5′-デオキシチミジン-5′-イル
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C83H90N15O28P3
Molecular formula furigana: C83-H90-N15-O28-P3
Molecular weight: 1838.631
InChI: InChI=1S/C83H90N15O28P3/c1-44(2)35-84-80-92-72-63(76(107)93-80)88-43-98(72)79-65(102)67(56(121-79)37-115-83(49-20-14-9-15-21-49,50-23-27-52(113-5)28-24-50)51-25-29-53(114-6)30-26-51)124-128(111)117-39-57-68(64(101)77(122-57)95-33-32-59(90-81(95)108)89-74(105)47-16-10-7-11-17-47)125-129(112)118-40-58-69(66(103)78(123-58)97-42-87-62-70(85-41-86-71(62)97)91-75(106)48-18-12-8-13-19-48)126-127(110)116-38-55-54(120-61(100)31-22-46(4)99)34-60(119-55)96-36-45(3)73(104)94-82(96)109/h7-21,23-30,32-33,36,41-44,54-58,60,64-69,77-79,101-103,127-129H,22,31,34-35,37-40H2,1-6H3,(H,94,104,109)(H2,84,92,93,107)(H,85,86,91,106)(H,89,90,105,108)/t54-,55+,56+,57+,58+,60+,64+,65+,66+,67+,68+,69+,77+,78+,79+/m0/s1
InChI key: JBRXQUHVYCFCEK-YCUOTJOMSA-N
SMILES: COc1ccc(cc1)C(OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)CCC(=O)C)n1cc(C)c(=O)[nH]c1=O)n1cnc2c(NC(=O)c3ccccc3)ncnc12)n1ccc(NC(=O)c2ccccc2)nc1=O)n1cnc2c1nc(NCC(C)C)[nH]c2=O)(c1ccccc1)c1ccc(OC)cc1
Systematic name  (3):
  • [5′-O-[[5′-O-[[5′-O-(4,4′-ジメトキシトリチル)-N-イソブチル-3′-デオキシグアノシン-3′-イル]オキシホスフィニル]-N-ベンゾイル-3′-デオキシシチジン-3′-イル]オキシホスフィニル]-N-ベンゾイル-3′-デオキシアデノシン-3′-イル]オキシホスフィン酸3′-O-(4-オキソペンタノイル)-5′-デオキシチミジン-5′-イル
  • (2R,3S,5R)-2-{[({[(2R,3S,4R,5R)-2-{[({[(2R,3S,4R,5R)-5-(4-ベンズアミド-2-オキソ-1,2-ジヒドロピリミジン-1-イル)-2-{[({[(2R,3S,4R,5R)-2-{[ビス(4-メトキシフェニル)(フェニル)メトキシ]メチル}-4-ヒドロキシ-5-{2-[(2-メチルプロピル)アミノ]-6-オキソ-6,9-ジヒドロ-1H-プリン-9-イル}オキソラン-3-イル]オキシ}ホスホノイル)オキシ]メチル}-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホノイル)オキシ]メチル}-5-(6-ベンズアミド-9H-プリン-9-イル)-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホノイル)オキシ]メチル}-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-3-イル 4-オキソペンタノアート
  • (2R,3S,5R)-2-{[({[(2R,3S,4R,5R)-2-{[({[(2R,3S,4R,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2-{[({[(2R,3S,4R,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxy-5-{2-[(2-methylpropyl)amino]-6-oxo-6,9-dihydro-1H-purin-9-yl}oxolan-3-yl]oxy}phosphonoyl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonoyl)oxy]methyl}-5-(6-benzamido-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonoyl)oxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-oxopentanoate
Other name (1):
  • [5′-O-[[5′-O-[[5′-O-(4,4′-Dimethoxytrityl)-N-isobutyl-3′-deoxyguanosine-3′-yl]oxyphosphinyl]-N-benzoyl-3′-deoxycytidine-3′-yl]oxyphosphinyl]-N-benzoyl-3′-deoxyadenosine-3′-yl]oxyphosphinic acid 3′-O-(4-oxopentanoyl)-5′-deoxythymidine-5′-yl ester
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