(2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid

C21H22N6O9 — CID 91458321

About (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid

(2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid (PubChem CID 91458321) has the molecular formula C21H22N6O9 and a molecular weight of 502.44 g/mol. Its IUPAC name is (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid
• PubChem CID: 91458321
• Molecular Formula: C21H22N6O9
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.14
• IUPAC Name: (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid
• SMILES: Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](CON[C@@H](Cc3ccccc3C(=O)C(=O)O)C(=O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H22N6O9/c1-10-8-27(21(34)23-18(10)29)16-7-13(24-26-22)15(36-16)9-35-25-14(19(30)31)6-11-4-2-3-5-12(11)17(28)20(32)33/h2-5,8,13-16,25H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H,23,29,34)/t13?,14-,15+,16+/m0/s1
• InChIKey: RATBCWWSCCNVPL-JAAVRUMLSA-N
• XLogP: 0.30
• TPSA: 225.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid (CID 91458321) is (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid is Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](CON[C@@H](Cc3ccccc3C(=O)C(=O)O)C(=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid?

The InChIKey is RATBCWWSCCNVPL-JAAVRUMLSA-N. The full InChI is InChI=1S/C21H22N6O9/c1-10-8-27(21(34)23-18(10)29)16-7-13(24-26-22)15(36-16)9-35-25-14(19(30)31)6-11-4-2-3-5-12(11)17(28)20(32)33/h2-5,8,13-16,25H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H,23,29,34)/t13?,14-,15+,16+/m0/s1.

What are the key properties of (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid?

(2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid has a molecular weight of 502.44 g/mol, XLogP of 0.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid is sourced from PubChem (CID 91458321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).