4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid

C24H29N3O10 — CID 130474583

About 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 130474583) has the molecular formula C24H29N3O10 and a molecular weight of 519.51 g/mol. Its IUPAC name is 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 130474583
• Molecular Formula: C24H29N3O10
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.19
• IUPAC Name: 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: COCCO[C@H]1C(OC(=O)CCC(=O)O)[C@@H](CO)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O
• InChI: InChI=1S/C24H29N3O10/c1-14-12-27(24(33)26-21(14)25-22(32)15-6-4-3-5-7-15)23-20(35-11-10-34-2)19(16(13-28)36-23)37-18(31)9-8-17(29)30/h3-7,12,16,19-20,23,28H,8-11,13H2,1-2H3,(H,29,30)(H,25,26,32,33)/t16-,19?,20+,23-/m1/s1
• InChIKey: PYXFFIIDOWPBBB-RWRBJHTGSA-N
• XLogP: 0.50
• TPSA: 175.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 130474583) is 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid is COCCO[C@H]1C(OC(=O)CCC(=O)O)[C@@H](CO)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O.

What is the InChIKey of 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is PYXFFIIDOWPBBB-RWRBJHTGSA-N. The full InChI is InChI=1S/C24H29N3O10/c1-14-12-27(24(33)26-21(14)25-22(32)15-6-4-3-5-7-15)23-20(35-11-10-34-2)19(16(13-28)36-23)37-18(31)9-8-17(29)30/h3-7,12,16,19-20,23,28H,8-11,13H2,1-2H3,(H,29,30)(H,25,26,32,33)/t16-,19?,20+,23-/m1/s1.

What are the key properties of 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 519.51 g/mol, XLogP of 0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 130474583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).