Chem
J-GLOBAL ID：200907024680363206   Nikkaji number：J1.832.277C

3′-[2-(5′-Thymidylamino)-3,4-dioxo-1-cyclobutenylamino]-5′-O-(4,4′-dimethoxytrityl)-3′-deoxythymidine

3′-[2-(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： C45H46N6O12
Molecular formula furigana： C45-H46-N6-O12
Molecular weight： 862.893
InChI： InChI=1S/C45H46N6O12/c1-24-21-50(43(57)48-41(24)55)35-18-31(47-38-37(39(53)40(38)54)46-20-33-32(52)19-36(62-33)51-22-25(2)42(56)49-44(51)58)34(63-35)23-61-45(26-8-6-5-7-9-26,27-10-14-29(59-3)15-11-27)28-12-16-30(60-4)17-13-28/h5-17,21-22,31-36,46-47,52H,18-20,23H2,1-4H3,(H,48,55,57)(H,49,56,58)/t31-,32-,33+,34+,35+,36+/m0/s1
InChI key： PCKAIMMDFLTTCX-UWNKZCSISA-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]2O)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-(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
  • 1-[(2R,4S,5R)-5-{[(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}-4-ヒドロキシオキソラン-2-イル]-5-メチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン
  • 1-[(2R,4S,5R)-5-{[(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}-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Other name (1)：
  • 3′-[2-(5′-Thymidylamino)-3,4-dioxo-1-cyclobutenylamino]-5′-O-(4,4′-dimethoxytrityl)-3′-deoxythymidine
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