3'-Diphosphoryl-phosphonate-2'-fluorocyclopentylthymine

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Basic information

CAS: 135444-85-8
Standard SMILES: Cc1cn([C@H]2CC[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: UFSYEQZNALCGEJ-DJLDLDEBSA-N
Molecular formula: C11H18FN2O12P3
Average molar mass: 482.19 g/mol
Monoisotopic mass: 482.00566317

Names & identifiers

Preferred name: 3'-Diphosphoryl-phosphonate-2'-fluorocyclopentylthymine
IUPAC: [(1R,2R,3S)-2-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

Names & synonyms

3'-Diphosphoryl-phosphonate-2'-fluorocyclopentylthymine135444-85-8Triphosphoric acid, P-(((3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-2-fluorocyclopentyl)oxy)methyl) ester, (1alpha,2beta,3alpha)-2'-F-Cyclopentyl-T deriv.DTXSID50159350[(1R,2R,3S)-2-fluoro-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acidTriphosphoric acid, P-[[[3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-2-fluorocyclopentyl]oxy]methyl] ester, (1a,2b,3a)-

Database identifiers

CAS: 135444-85-8
PubChem CID: 452992
DTXSID: DTXSID50159350

Properties

Computed structural properties

XLogP: -3.5
Topological polar surface area: 209 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 858

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Compound notes

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