(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

C28H23ClFN3O12 — CID 14918919

IUPAC(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESCC(=O)Oc1cc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3=O)c2)c(Cl)cn1
InChIInChI=1S/C28H23ClFN3O12/c1-12-22(43-14(3)35)23(44-15(4)36)26(41-12)32-11-19(30)25(38)33(28(32)40)24(37)16-6-5-7-17(8-16)27(39)45-20-9-21(42-13(2)34)31-10-18(20)29/h5-12,22-23,26H,1-4H3/t12-,22-,23-,26-/m1/s1
InChIKeyAGMDVKLSRNKGQL-OCWORDLISA-N
MW647.95 g/mol
LogP1.81
Rot. Bonds7

About (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate (PubChem CID 14918919) has the molecular formula C28H23ClFN3O12 and a molecular weight of 647.95 g/mol. Its IUPAC name is (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
PubChem CID14918919
Molecular FormulaC28H23ClFN3O12
Molecular Weight647.95 g/mol
Exact Mass647.10
IUPAC Name(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESCC(=O)Oc1cc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3=O)c2)c(Cl)cn1
InChIInChI=1S/C28H23ClFN3O12/c1-12-22(43-14(3)35)23(44-15(4)36)26(41-12)32-11-19(30)25(38)33(28(32)40)24(37)16-6-5-7-17(8-16)27(39)45-20-9-21(42-13(2)34)31-10-18(20)29/h5-12,22-23,26H,1-4H3/t12-,22-,23-,26-/m1/s1
InChIKeyAGMDVKLSRNKGQL-OCWORDLISA-N
XLogP1.81
TPSA188.39 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.95
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The IUPAC name of (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate (CID 14918919) is (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The canonical SMILES for (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate is CC(=O)Oc1cc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3=O)c2)c(Cl)cn1.
What is the InChIKey of (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The InChIKey is AGMDVKLSRNKGQL-OCWORDLISA-N. The full InChI is InChI=1S/C28H23ClFN3O12/c1-12-22(43-14(3)35)23(44-15(4)36)26(41-12)32-11-19(30)25(38)33(28(32)40)24(37)16-6-5-7-17(8-16)27(39)45-20-9-21(42-13(2)34)31-10-18(20)29/h5-12,22-23,26H,1-4H3/t12-,22-,23-,26-/m1/s1.
What are the key properties of (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate has a molecular weight of 647.95 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 14918919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).