[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C15H16FN5O6 — CID 15509764

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C15H16FN5O6/c1-8(22)25-5-12-11(26-9(2)23)3-13(27-12)20-4-10(16)14(19-15(20)24)21-7-17-6-18-21/h4,6-7,11-13H,3,5H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyMATDJXWSWVWIKL-YNEHKIRRSA-N
MW381.32 g/mol
LogP-0.25
Rot. Bonds5

About [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 15509764) has the molecular formula C15H16FN5O6 and a molecular weight of 381.32 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID15509764
Molecular FormulaC15H16FN5O6
Molecular Weight381.32 g/mol
Exact Mass381.11
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C15H16FN5O6/c1-8(22)25-5-12-11(26-9(2)23)3-13(27-12)20-4-10(16)14(19-15(20)24)21-7-17-6-18-21/h4,6-7,11-13H,3,5H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyMATDJXWSWVWIKL-YNEHKIRRSA-N
XLogP-0.25
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 15509764) is [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is MATDJXWSWVWIKL-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H16FN5O6/c1-8(22)25-5-12-11(26-9(2)23)3-13(27-12)20-4-10(16)14(19-15(20)24)21-7-17-6-18-21/h4,6-7,11-13H,3,5H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 381.32 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[5-fluoro-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 15509764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).