methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate

C27H25FN2O9 — CID 18648171

IUPACmethyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)[C@]2(OCc3ccccc3)C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2COC(C)=O)c1
InChIInChI=1S/C27H25FN2O9/c1-16(31)37-15-21-27(38-14-17-7-4-3-5-8-17,23(32)18-9-6-10-19(11-18)25(34)36-2)12-22(39-21)30-13-20(28)24(33)29-26(30)35/h3-11,13,21-22H,12,14-15H2,1-2H3,(H,29,33,35)/t21-,22-,27+/m1/s1
InChIKeyMJNARZIVIWIHBW-LOYIFYEOSA-N
MW540.50 g/mol
LogP2.15
Rot. Bonds9

About methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate

methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate (PubChem CID 18648171) has the molecular formula C27H25FN2O9 and a molecular weight of 540.50 g/mol. Its IUPAC name is methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate
PubChem CID18648171
Molecular FormulaC27H25FN2O9
Molecular Weight540.50 g/mol
Exact Mass540.15
IUPAC Namemethyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)[C@]2(OCc3ccccc3)C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2COC(C)=O)c1
InChIInChI=1S/C27H25FN2O9/c1-16(31)37-15-21-27(38-14-17-7-4-3-5-8-17,23(32)18-9-6-10-19(11-18)25(34)36-2)12-22(39-21)30-13-20(28)24(33)29-26(30)35/h3-11,13,21-22H,12,14-15H2,1-2H3,(H,29,33,35)/t21-,22-,27+/m1/s1
InChIKeyMJNARZIVIWIHBW-LOYIFYEOSA-N
XLogP2.15
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate?
The IUPAC name of methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate (CID 18648171) is methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate?
The canonical SMILES for methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate is COC(=O)c1cccc(C(=O)[C@]2(OCc3ccccc3)C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2COC(C)=O)c1.
What is the InChIKey of methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate?
The InChIKey is MJNARZIVIWIHBW-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H25FN2O9/c1-16(31)37-15-21-27(38-14-17-7-4-3-5-8-17,23(32)18-9-6-10-19(11-18)25(34)36-2)12-22(39-21)30-13-20(28)24(33)29-26(30)35/h3-11,13,21-22H,12,14-15H2,1-2H3,(H,29,33,35)/t21-,22-,27+/m1/s1.
What are the key properties of methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate?
methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate has a molecular weight of 540.50 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,5R)-2-(acetyloxymethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolane-3-carbonyl]benzoate is sourced from PubChem (CID 18648171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).