[(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C29H28N2O8 — CID 15957680

About [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15957680) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 15957680
• Molecular Formula: C29H28N2O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.18
• IUPAC Name: [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: CCC#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H28N2O8/c1-4-5-6-21-15-31(29(36)30-25(21)33)26-23(32)24(39-28(35)20-13-9-18(3)10-14-20)22(38-26)16-37-27(34)19-11-7-17(2)8-12-19/h7-15,22-24,26,32H,4,16H2,1-3H3,(H,30,33,36)/t22-,23+,24-,26-/m1/s1
• InChIKey: ZHXDSSUDEJBGQP-OUJSJNLKSA-N
• XLogP: 2.26
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 15957680) is [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is CCC#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is ZHXDSSUDEJBGQP-OUJSJNLKSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-4-5-6-21-15-31(29(36)30-25(21)33)26-23(32)24(39-28(35)20-13-9-18(3)10-14-20)22(38-26)16-37-27(34)19-11-7-17(2)8-12-19/h7-15,22-24,26,32H,4,16H2,1-3H3,(H,30,33,36)/t22-,23+,24-,26-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 532.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15957680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).