Chem
J-GLOBAL ID：200907012396006004   Nikkaji number：J1.832.279J

3′-[2-(5′-Thymidylamino)-3,4-dioxo-1-cyclobutenylamino]-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]-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： C24H28N6O10
Molecular formula furigana： C24-H28-N6-O10
Molecular weight： 560.520
InChI： InChI=1S/C24H28N6O10/c1-9-6-29(23(37)27-21(9)35)15-3-11(14(8-31)40-15)26-18-17(19(33)20(18)34)25-5-13-12(32)4-16(39-13)30-7-10(2)22(36)28-24(30)38/h6-7,11-16,25-26,31-32H,3-5,8H2,1-2H3,(H,27,35,37)(H,28,36,38)/t11-,12-,13+,14+,15+,16+/m0/s1
InChI key： HJYPZCGBPVGNCV-KPRKPIBOSA-N
SMILES： Cc1cn([C@H]2C[C@H](O)[C@@H](CNC3=C(N[C@H]4C[C@@H](O[C@@H]4CO)n4cc(C)c(=O)[nH]c4=O)C(=O)C3=O)O2)c(=O)[nH]c1=O
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]-3′-デオキシチミジン
  • 1-[(2R,4S,5R)-4-ヒドロキシ-5-{[(2-{[(2S,3S,5R)-2-(ヒドロキシメチル)-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}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)-4-hydroxy-5-{[(2-{[(2S,3S,5R)-2-(hydroxymethyl)-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}oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Other name (1)：
  • 3′-[2-(5′-Thymidylamino)-3,4-dioxo-1-cyclobutenylamino]-3′-deoxythymidine
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