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

C21H22N4O8S — CID 45487883

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

[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 45487883) has the molecular formula C21H22N4O8S and a molecular weight of 490.49 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 45487883
• Molecular Formula: C21H22N4O8S
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.12
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(C3SCC(=O)N3c3ccccn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H22N4O8S/c1-11(26)31-9-15-14(32-12(2)27)7-18(33-15)24-8-13(19(29)23-21(24)30)20-25(17(28)10-34-20)16-5-3-4-6-22-16/h3-6,8,14-15,18,20H,7,9-10H2,1-2H3,(H,23,29,30)/t14-,15+,18+,20?/m0/s1
• InChIKey: DVBVKVRTKZPNPA-OPYKZDOLSA-N
• XLogP: 0.49
• TPSA: 149.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 45487883) is [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C3SCC(=O)N3c3ccccn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is DVBVKVRTKZPNPA-OPYKZDOLSA-N. The full InChI is InChI=1S/C21H22N4O8S/c1-11(26)31-9-15-14(32-12(2)27)7-18(33-15)24-8-13(19(29)23-21(24)30)20-25(17(28)10-34-20)16-5-3-4-6-22-16/h3-6,8,14-15,18,20H,7,9-10H2,1-2H3,(H,23,29,30)/t14-,15+,18+,20?/m0/s1.

What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 490.49 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 45487883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).