Chem
J-GLOBAL ID：200907044788780017   Nikkaji number：J714.055J

1-[5-O-[(3,5-Dichlorophenoxy)[(1-methyl-2-oxo-2-methoxyethyl)amino]phosphinyl]-2,3-dideoxy-β-D-glycero-penta-2-enofuranosyl]thymine

1-[5-O-[(3,5-ジクロロフェノキシ)[(1-メチル-2-オキソ-2-メトキシエチル)アミノ]ホスフィニル]-2,3-ジデオキシ-β-D-glycero-ペンタ-2-エノフラノシル]チミン
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： C20H22Cl2N3O8P
Molecular formula furigana： C20-H22-CL2-N3-O8-P
Molecular weight： 534.280
InChI： InChI=1S/C20H22Cl2N3O8P/c1-11-9-25(20(28)23-18(11)26)17-5-4-15(32-17)10-31-34(29,24-12(2)19(27)30-3)33-16-7-13(21)6-14(22)8-16/h4-9,12,15,17H,10H2,1-3H3,(H,24,29)(H,23,26,28)/t12?,15-,17+,34?/m0/s1
InChI key： XQEPNPPNROAEOP-KKOGJDBOSA-N
SMILES： COC(=O)C(C)NP(=O)(OC[C@H]1O[C@H](C=C1)n1cc(C)c(=O)[nH]c1=O)Oc1cc(Cl)cc(Cl)c1
Systematic name  (3)：
  • 1-[5-O-[(3,5-ジクロロフェノキシ)[(1-メチル-2-オキソ-2-メトキシエチル)アミノ]ホスフィニル]-2,3-ジデオキシ-β-D-glycero-ペンタ-2-エノフラノシル]チミン
  • メチル 2-{[(3,5-ジクロロフェノキシ)({[(2S,5R)-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)-2,5-ジヒドロフラン-2-イル]メトキシ})ホスホリル]アミノ}プロパノアート
  • methyl 2-{[(3,5-dichlorophenoxy)({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]amino}propanoate
Other name (1)：
  • 1-[5-O-[(3,5-Dichlorophenoxy)[(1-methyl-2-oxo-2-methoxyethyl)amino]phosphinyl]-2,3-dideoxy-β-D-glycero-penta-2-enofuranosyl]thymine
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