Chem
J-GLOBAL ID：200907098435700128   Nikkaji number：J2.756.514J

3-(Hydroxymethyl)-3′-O-[[(1α,5α,8R)-7β-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-yl)-8-[2-cyanoethoxy(diisopropylamino)phosphino]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-yl]carbonyl]-5′-O-(4,4′-dimethoxytrityl)thymidine

3-(ヒドロキシメチル)-3′-O-[[(1α,5α,8R)-7β-(2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)-8-[2-シアノエトキシ(ジイソプロピルアミノ)ホスフィノ]-2,6-ジオキサ-3-アザビシクロ[3.2.1]オクタン-3-イル]カルボニル]-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： C51H60N7O14P
Molecular formula furigana： C51-H60-N7-O14-P
Molecular weight： 1026.050
InChI： InChI=1S/C51H60N7O14P/c1-31(2)58(32(3)4)73(68-25-11-23-52)45-40-28-57(72-44(45)47(70-40)54-24-22-42(60)53-48(54)62)50(64)71-39-26-43(55-27-33(5)46(61)56(30-59)49(55)63)69-41(39)29-67-51(34-12-9-8-10-13-34,35-14-18-37(65-6)19-15-35)36-16-20-38(66-7)21-17-36/h8-10,12-22,24,27,31-32,39-41,43-45,47,59H,11,25-26,28-30H2,1-7H3,(H,53,60,62)/t39-,40+,41+,43+,44-,45+,47+,73?/m0/s1
InChI key： CBZBOSQPYFZALW-QSCVRDFBSA-N
SMILES： COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1OC(=O)N1C[C@H]2O[C@H]([C@@H](O1)[C@@H]2P(OCCC#N)N(C(C)C)C(C)C)n1ccc(=O)[nH]c1=O)n1cc(C)c(=O)n(CO)c1=O)(c1ccccc1)c1ccc(OC)cc1
Systematic name  (3)：
  • 3-(ヒドロキシメチル)-3′-O-[[(1α,5α,8R)-7β-(2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)-8-[2-シアノエトキシ(ジイソプロピルアミノ)ホスフィノ]-2,6-ジオキサ-3-アザビシクロ[3.2.1]オクタン-3-イル]カルボニル]-5′-O-(4,4′-ジメトキシトリチル)チミジン
  • (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-[3-(ヒドロキシメチル)-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 (1R,5R,7R,8R)-8-{[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}-7-(2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)-2,6-ジオキサ-3-アザビシクロ[3.2.1]オクタン-3-カルボキシラート
  • (2R,3S,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-3-yl (1R,5R,7R,8R)-8-{[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}-7-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
Other name (1)：
  • 3-(Hydroxymethyl)-3′-O-[[(1α,5α,8R)-7β-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-yl)-8-[2-cyanoethoxy(diisopropylamino)phosphino]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-yl]carbonyl]-5′-O-(4,4′-dimethoxytrityl)thymidine
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