(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate

C34H25ClFN3O10S — CID 67923449

IUPAC(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESC[C@]1(n2cc(F)c(=O)n(C(=O)c3cccc(C(=O)Oc4cc(OC(=O)c5ccccc5)c(Cl)cn4)c3)c2=O)C[C@H](Oc2cccs2)[C@@H](CO)O1
InChIInChI=1S/C34H25ClFN3O10S/c1-34(15-25(26(18-40)49-34)46-28-11-6-12-50-28)38-17-23(36)30(42)39(33(38)45)29(41)20-9-5-10-21(13-20)32(44)48-27-14-24(22(35)16-37-27)47-31(43)19-7-3-2-4-8-19/h2-14,16-17,25-26,40H,15,18H2,1H3/t25-,26+,34+/m0/s1
InChIKeyWCGNDBJGFNYTQA-XDWGWCSASA-N
MW722.10 g/mol
LogP4.29
Rot. Bonds9

About (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate

(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate (PubChem CID 67923449) has the molecular formula C34H25ClFN3O10S and a molecular weight of 722.10 g/mol. Its IUPAC name is (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate
PubChem CID67923449
Molecular FormulaC34H25ClFN3O10S
Molecular Weight722.10 g/mol
Exact Mass721.09
IUPAC Name(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESC[C@]1(n2cc(F)c(=O)n(C(=O)c3cccc(C(=O)Oc4cc(OC(=O)c5ccccc5)c(Cl)cn4)c3)c2=O)C[C@H](Oc2cccs2)[C@@H](CO)O1
InChIInChI=1S/C34H25ClFN3O10S/c1-34(15-25(26(18-40)49-34)46-28-11-6-12-50-28)38-17-23(36)30(42)39(33(38)45)29(41)20-9-5-10-21(13-20)32(44)48-27-14-24(22(35)16-37-27)47-31(43)19-7-3-2-4-8-19/h2-14,16-17,25-26,40H,15,18H2,1H3/t25-,26+,34+/m0/s1
InChIKeyWCGNDBJGFNYTQA-XDWGWCSASA-N
XLogP4.29
TPSA165.25 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.10
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The IUPAC name of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate (CID 67923449) is (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The canonical SMILES for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate is C[C@]1(n2cc(F)c(=O)n(C(=O)c3cccc(C(=O)Oc4cc(OC(=O)c5ccccc5)c(Cl)cn4)c3)c2=O)C[C@H](Oc2cccs2)[C@@H](CO)O1.
What is the InChIKey of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The InChIKey is WCGNDBJGFNYTQA-XDWGWCSASA-N. The full InChI is InChI=1S/C34H25ClFN3O10S/c1-34(15-25(26(18-40)49-34)46-28-11-6-12-50-28)38-17-23(36)30(42)39(33(38)45)29(41)20-9-5-10-21(13-20)32(44)48-27-14-24(22(35)16-37-27)47-31(43)19-7-3-2-4-8-19/h2-14,16-17,25-26,40H,15,18H2,1H3/t25-,26+,34+/m0/s1.
What are the key properties of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate?
(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate has a molecular weight of 722.10 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 67923449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).