Chem
J-GLOBAL ID：200907060812935189   Nikkaji number：J1.832.278A

3′-[2-[3′-O-[(2-Cyanoethoxy)(diisopropylamino)phosphino]-5′-thymidylamino]-3,4-dioxo-1-cyclobutenylamino]-5′-O-(4,4′-dimethoxytrityl)-3′-deoxythymidine

3′-[2-[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]-5′-チミジルアミノ]-3,4-ジオキソ-1-シクロブテニルアミノ]-5′-O-(4,4′-ジメトキシトリチル)-3′-デオキシチミジン
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： C54H63N8O13P
Molecular formula furigana： C54-H63-N8-O13-P
Molecular weight： 1063.115
InChI： InChI=1S/C54H63N8O13P/c1-31(2)62(32(3)4)76(72-24-12-23-55)75-41-26-45(61-29-34(6)51(66)59-53(61)68)73-42(41)27-56-46-47(49(64)48(46)63)57-40-25-44(60-28-33(5)50(65)58-52(60)67)74-43(40)30-71-54(35-13-10-9-11-14-35,36-15-19-38(69-7)20-16-36)37-17-21-39(70-8)22-18-37/h9-11,13-22,28-29,31-32,40-45,56-57H,12,24-27,30H2,1-8H3,(H,58,65,67)(H,59,66,68)/t40-,41-,42+,43+,44+,45+,76?/m0/s1
InChI key： AFTXKNGNMLVTHL-VUURENQMSA-N
SMILES： COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1NC1=C(NC[C@H]2O[C@H](C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)n2cc(C)c(=O)[nH]c2=O)C(=O)C1=O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
Systematic name  (3)：
  • 3′-[2-[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]-5′-チミジルアミノ]-3,4-ジオキソ-1-シクロブテニルアミノ]-5′-O-(4,4′-ジメトキシトリチル)-3′-デオキシチミジン
  • 3-[({[(2R,3S,5R)-2-{[(2-{[(2S,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]アミノ}-3,4-ジオキソシクロブタ-1-エン-1-イル)アミノ]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]オキシ}[ビス(プロパン-2-イル)アミノ]ホスファニル)オキシ]プロパンニトリル
  • 3-[({[(2R,3S,5R)-2-{[(2-{[(2S,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]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}[bis(propan-2-yl)amino]phosphanyl)oxy]propanenitrile
Other name (1)：
  • 3′-[2-[3′-O-[(2-Cyanoethoxy)(diisopropylamino)phosphino]-5′-thymidylamino]-3,4-dioxo-1-cyclobutenylamino]-5′-O-(4,4′-dimethoxytrityl)-3′-deoxythymidine
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