1-(5,6-Di-O-acetyl-2,3-dideoxy-3-phthalimido-alpha-D-arabino-hexofuranosyl)-5-chlorouracil

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Basic information

CAS: 133488-21-8
Standard SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@H]1N1C(=O)c2ccccc2C1=O
InChIKey: NJUINJHDMPWBBU-BDXSIMOUSA-N
Molecular formula: C22H20ClN3O9
Average molar mass: 505.9 g/mol
Monoisotopic mass: 505.0888069

Names & identifiers

Preferred name: 1-(5,6-Di-O-acetyl-2,3-dideoxy-3-phthalimido-alpha-D-arabino-hexofuranosyl)-5-chlorouracil
IUPAC: [(2R)-2-acetyloxy-2-[(2S,3R,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]ethyl] acetate

Names & synonyms

133488-21-81-(5,6-Di-O-acetyl-2,3-dideoxy-3-phthalimido-alpha-D-arabino-hexofuranosyl)-5-chlorouracil2,4(1H,3H)-Pyrimidinedione, 5-chloro-1-(5,6-di-O-acetyl-2,3-dideoxy-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-alpha-D-arabino-hexofuranosyl)-DTXSID80928137[(2R)-2-acetoxy-2-[(2S,3R,5S)-5-(5-chloro-2,4-dioxo-pyrimidin-1-yl)-3-(1,3-dioxoisoindolin-2-yl)tetrahydrofuran-2-yl]ethyl] acetate1-(5,6-Di-O-acetyl-2,3-dideoxy-3-phthalimido-.alpha.-D-arabino-hexofuranosyl)-5-chlorouracil2,4(1H,3H)-Pyrimidinedione, 5-chloro-1-[5,6-di-O-acetyl-2,3-dideoxy-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-.alpha.-D-arabino-hexofuranosyl]-5-Chloro-1-[5,6-di-O-acetyl-2,3-dideoxy-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-alpha-D-arabino-hexofuranosyl]-4-hydroxypyrimidin-2(1H)-one5-Chloro-1-[5,6-di-O-acetyl-2,3-dideoxy-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexofuranosyl]-4-hydroxypyrimidin-2(1H)-one

Database identifiers

CAS: 133488-21-8
PubChem CID: 452874
DTXSID: DTXSID80928137

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 149 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 8
Heavy atoms: 35
Formal charge: 0
Complexity: 975

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Compound notes

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