1-(3-Ethynyl-3-deoxy-beta-D-arabinofuranosyl)thymine

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Basic information

CAS: 115913-85-4
Standard SMILES: C#C[C@H]1[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: ZMEWUTQYJCMMHP-SDNRWEOFSA-N
Molecular formula: C12H14N2O5
Average molar mass: 266.25 g/mol
Monoisotopic mass: 266.09027155

Names & identifiers

Preferred name: 1-(3-Ethynyl-3-deoxy-beta-D-arabinofuranosyl)thymine
IUPAC: 1-[(2R,3S,4S,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Names & synonyms

3'-Ethynyl-araT1-(3-Ethynyl-3-deoxy-beta-D-arabinofuranosyl)thymine115913-85-4DTXSID701512301-(3-Ethynyl-3-deoxy-.beta.-D-arabinofuranosyl)thymine1-(3-Deoxy-3-ethynyl-beta-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione1-[(2R,3S,4S,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Database identifiers

CAS: 115913-85-4
PubChem CID: 451879
DTXSID: DTXSID70151230

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 99.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 492

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Compound notes

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