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

C16H18FN5O7 — CID 118191419

IUPAC[(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCO[C@]1(COC(C)=O)O[C@@H](n2ccc(-n3cncn3)nc2=O)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C16H18FN5O7/c1-9(23)27-6-16(26-3)13(17)12(28-10(2)24)14(29-16)21-5-4-11(20-15(21)25)22-8-18-7-19-22/h4-5,7-8,12-14H,6H2,1-3H3/t12-,13+,14-,16-/m1/s1
InChIKeyZDRBRHHFGINFFE-HLPPOEQASA-N
MW411.35 g/mol
LogP-0.47
Rot. Bonds6

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

[(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 118191419) has the molecular formula C16H18FN5O7 and a molecular weight of 411.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID118191419
Molecular FormulaC16H18FN5O7
Molecular Weight411.35 g/mol
Exact Mass411.12
IUPAC Name[(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCO[C@]1(COC(C)=O)O[C@@H](n2ccc(-n3cncn3)nc2=O)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C16H18FN5O7/c1-9(23)27-6-16(26-3)13(17)12(28-10(2)24)14(29-16)21-5-4-11(20-15(21)25)22-8-18-7-19-22/h4-5,7-8,12-14H,6H2,1-3H3/t12-,13+,14-,16-/m1/s1
InChIKeyZDRBRHHFGINFFE-HLPPOEQASA-N
XLogP-0.47
TPSA136.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 118191419) is [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-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,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CO[C@]1(COC(C)=O)O[C@@H](n2ccc(-n3cncn3)nc2=O)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is ZDRBRHHFGINFFE-HLPPOEQASA-N. The full InChI is InChI=1S/C16H18FN5O7/c1-9(23)27-6-16(26-3)13(17)12(28-10(2)24)14(29-16)21-5-4-11(20-15(21)25)22-8-18-7-19-22/h4-5,7-8,12-14H,6H2,1-3H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 411.35 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-acetyloxy-3-fluoro-2-methoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 118191419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).