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2,4(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-ribo-hexofuranosyl)-

HCID 452889
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Basic information

CAS
133488-37-6
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-MHORFTMASA-N
Molecular formula
C22H20ClN3O9
Average molar mass
505.9 g/mol
Monoisotopic mass
505.0888069

Names & identifiers

Preferred name
2,4(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-ribo-hexofuranosyl)-
IUPAC
[(2R)-2-acetyloxy-2-[(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]ethyl] acetate

Names & synonyms

133488-37-62,4(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-ribo-hexofuranosyl)-alpha-1-(5,6-Di-O-acetyl-3-phthalimido-2,3-dideoxy-D-ribo-hexofuranosyl)-5-chlorouracil.alpha.-1-(5,6-Di-O-acetyl-3-phthalimido-2,3-dideoxy-D-ribo-hexofuranosyl)-5-chlorouracil[(2R)-2-acetoxy-2-[(2S,3S,5S)-5-(5-chloro-2,4-dioxo-pyrimidin-1-yl)-3-(1,3-dioxoisoindolin-2-yl)tetrahydrofuran-2-yl]ethyl] acetate2,4(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-ribo-hexofuranosyl]-

Database identifiers

CAS
133488-37-6
PubChem CID
452889
Nikkaji
J385.249K

Properties

Computed structural properties

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

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