Basic information
- CAS
78355-49-4- Standard SMILES
COC(=O)NC(C(=O)OC)C(Cc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n12)OO- InChIKey
WCNMEQDMUYVWMJ-HSRLSWODSA-N- Molecular formula
- C21H28N6O11
- Average molar mass
- 540.5 g/mol
- Monoisotopic mass
- 540.18160573
Overview
Y is a tricyclic imidazopurine to which is attached a complex four-carbon side chain
Names & identifiers
- Preferred name
- peroxy Y nucleoside
- IUPAC
- methyl 4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroperoxy-2-(methoxycarbonylamino)butanoate
Names & synonyms
Peroxy Y nucleoside3H-Imidazo(1,2-a)purine-7-butanoic acid, 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3-beta-D-ribofuranosyl-, methyl esterRefChem:171823methyl 4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroperoxy-2-(methoxycarbonylamino)butanoateDTXSID509996977-(2-Hydroperoxy-3-{[hydroxy(methoxy)methylidene]amino}-4-methoxy-4-oxobutyl)-4,6-dimethyl-3-beta-D-ribofuranosyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one7-(2-Hydroperoxy-3-{[hydroxy(methoxy)methylidene]amino}-4-methoxy-4-oxobutyl)-4,6-dimethyl-3-pentofuranosyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
Database identifiers
- CAS
78355-49-4- PubChem CID
- 192142
- DTXSID
DTXSID50999697- Nikkaji
- J1.893.374H
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 220 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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