Chem
J-GLOBAL ID：200907019821865207   Nikkaji number：J2.603.739E

2-(Dimethylaminomethyleneamino)-3-[2-(4-nitrophenyl)ethyl]-6-[(1R,2S)-1-(4-methoxybenzyloxy)-2-(2-phthalimidyl-3-O,4-O,6-O-triacetyl-2-deoxy-β-D-glucopyranosyloxy)propyl]-3,4-dihydropteridine-4-one

2-(ジメチルアミノメチレンアミノ)-3-[2-(4-ニトロフェニル)エチル]-6-[(1R,2S)-1-(4-メトキシベンジルオキシ)-2-(2-フタルイミジル-3-O,4-O,6-O-トリアセチル-2-デオキシ-β-D-グルコピラノシルオキシ)プロピル]-3,4-ジヒドロプテリジン-4-オン
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： C48H50N7[N+]O14[O-]
Molecular formula furigana： C48-H50-N8-O15
Molecular weight： 978.969
InChI： InChI=1S/C48H50N8O15/c1-26(68-47-39(55-44(60)34-10-8-9-11-35(34)45(55)61)42(70-29(4)59)41(69-28(3)58)37(71-47)24-66-27(2)57)40(67-23-31-14-18-33(65-7)19-15-31)36-22-49-43-38(51-36)46(62)54(48(52-43)50-25-53(5)6)21-20-30-12-16-32(17-13-30)56(63)64/h8-19,22,25-26,37,39-42,47H,20-21,23-24H2,1-7H3/t26-,37+,39+,40-,41+,42+,47+/m0/s1
InChI key： NCWLDCVRHFLMMA-HHKPMRHCSA-N
SMILES： COc1ccc(CO[C@@H]([C@H](C)O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2N2C(=O)c3ccccc3C2=O)c2cnc3nc(N=CN(C)C)n(CCc4ccc(cc4)[N+](=O)[O-])c(=O)c3n2)cc1
Systematic name  (3)：
  • 2-(ジメチルアミノメチレンアミノ)-3-[2-(4-ニトロフェニル)エチル]-6-[(1R,2S)-1-(4-メトキシベンジルオキシ)-2-(2-フタルイミジル-3-O,4-O,6-O-トリアセチル-2-デオキシ-β-D-グルコピラノシルオキシ)プロピル]-3,4-ジヒドロプテリジン-4-オン
  • [(2R,3S,4R,5R,6R)-3,4-ビス(アセチルオキシ)-6-{[(1R,2S)-1-(2-{[(ジメチルアミノ)メチリデン]アミノ}-3-[2-(4-ニトロフェニル)エチル]-4-オキソ-3,4-ジヒドロプテリジン-6-イル)-1-[(4-メトキシフェニル)メトキシ]プロパン-2-イル]オキシ}-5-(1,3-ジオキソ-2,3-ジヒドロ-1H-イソインドール-2-イル)オキサン-2-イル]メチル アセタート
  • [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(1R,2S)-1-(2-{[(dimethylamino)methylidene]amino}-3-[2-(4-nitrophenyl)ethyl]-4-oxo-3,4-dihydropteridin-6-yl)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
Other name (1)：
  • 2-(Dimethylaminomethyleneamino)-3-[2-(4-nitrophenyl)ethyl]-6-[(1R,2S)-1-(4-methoxybenzyloxy)-2-(2-phthalimidyl-3-O,4-O,6-O-triacetyl-2-deoxy-β-D-glucopyranosyloxy)propyl]-3,4-dihydropteridine-4-one
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