Chem
J-GLOBAL ID:200907017888301518   Nikkaji number:J2.218.109B

3′-O-[2-Nitrobenzylthio[N-benzoyl-3′-O-[2-cyanoethoxy(diisopropylamino)phosphino]-2′-deoxy-5′-adenosyloxy]phosphinyl]-5′-O-(4,4′-dimethoxytrityl)thymidine

3′-O-[2-ニトロベンジルチオ[N-ベンゾイル-3′-O-[2-シアノエトキシ(ジイソプロピルアミノ)ホスフィノ]-2′-デオキシ-5′-アデノシルオキシ]ホスフィニル]-5′-O-(4,4′-ジメトキシトリチル)チミジン
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: C64H70N9[N+]O14[O-]P2S
Molecular formula furigana: C64-H70-N10-O15-P2-S
Molecular weight: 1313.330
InChI: InChI=1S/C64H70N10O15P2S/c1-41(2)73(42(3)4)90(84-32-16-31-65)88-52-33-57(72-40-68-58-59(66-39-67-60(58)72)69-62(76)44-17-10-8-11-18-44)87-55(52)37-85-91(80,92-38-45-19-14-15-22-51(45)74(78)79)89-53-34-56(71-35-43(5)61(75)70-63(71)77)86-54(53)36-83-64(46-20-12-9-13-21-46,47-23-27-49(81-6)28-24-47)48-25-29-50(82-7)30-26-48/h8-15,17-30,35,39-42,52-57H,16,32-34,36-38H2,1-7H3,(H,70,75,77)(H,66,67,69,76)/t52-,53-,54+,55+,56+,57+,90?,91?/m0/s1
InChI key: SDOVWHFDTPPNOK-DVRXHPSFSA-N
SMILES: COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)n1cnc2c(NC(=O)c3ccccc3)ncnc12)SCc1ccccc1[N+](=O)[O-])n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
Systematic name  (3):
  • 3′-O-[2-ニトロベンジルチオ[N-ベンゾイル-3′-O-[2-シアノエトキシ(ジイソプロピルアミノ)ホスフィノ]-2′-デオキシ-5′-アデノシルオキシ]ホスフィニル]-5′-O-(4,4′-ジメトキシトリチル)チミジン
  • [(2R,3S,5R)-5-(6-ベンズアミド-9H-プリン-9-イル)-3-({[ビス(プロパン-2-イル)アミノ](2-シアノエトキシ)ホスファニル}オキシ)オキソラン-2-イル]メチル (2R,3S,5R)-2-{[ビス(4-メトキシフェニル)(フェニル)メトキシ]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 {[(2-ニトロフェニル)メチル]スルファニル}ホスホナート
  • [(2R,3S,5R)-5-(6-benzamido-9H-purin-9-yl)-3-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]methyl (2R,3S,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl {[(2-nitrophenyl)methyl]sulfanyl}phosphonate
Other name (1):
  • 3′-O-[2-Nitrobenzylthio[N-benzoyl-3′-O-[2-cyanoethoxy(diisopropylamino)phosphino]-2′-deoxy-5′-adenosyloxy]phosphinyl]-5′-O-(4,4′-dimethoxytrityl)thymidine
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