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

C16H18FN5O6 — CID 175677969

IUPAC[(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CF)O[C@@H](n2ccc(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H18FN5O6/c1-10(23)26-7-16(6-17)12(27-11(2)24)5-14(28-16)21-4-3-13(20-15(21)25)22-9-18-8-19-22/h3-4,8-9,12,14H,5-7H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyPNBJGAOTCRWWQM-JGGQBBKZSA-N
MW395.35 g/mol
LogP-0.05
Rot. Bonds6

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

[(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 175677969) has the molecular formula C16H18FN5O6 and a molecular weight of 395.35 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[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-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID175677969
Molecular FormulaC16H18FN5O6
Molecular Weight395.35 g/mol
Exact Mass395.12
IUPAC Name[(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CF)O[C@@H](n2ccc(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H18FN5O6/c1-10(23)26-7-16(6-17)12(27-11(2)24)5-14(28-16)21-4-3-13(20-15(21)25)22-9-18-8-19-22/h3-4,8-9,12,14H,5-7H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyPNBJGAOTCRWWQM-JGGQBBKZSA-N
XLogP-0.05
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.35
LogP ≤ 5-0.05
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-2-(fluoromethyl)-5-[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-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 175677969) is [(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[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-2-(fluoromethyl)-5-[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-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(CF)O[C@@H](n2ccc(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is PNBJGAOTCRWWQM-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H18FN5O6/c1-10(23)26-7-16(6-17)12(27-11(2)24)5-14(28-16)21-4-3-13(20-15(21)25)22-9-18-8-19-22/h3-4,8-9,12,14H,5-7H2,1-2H3/t12-,14+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 395.35 g/mol, XLogP of -0.05, 6 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-2-(fluoromethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 175677969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).