3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid

C25H22N6O8 — CID 20823696

About 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid

3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid (PubChem CID 20823696) has the molecular formula C25H22N6O8 and a molecular weight of 534.49 g/mol. Its IUPAC name is 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid
• PubChem CID: 20823696
• Molecular Formula: C25H22N6O8
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid
• SMILES: CNc1ccn(C2OC(C(=O)O)C(N=[N+]=[N-])C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1
• InChI: InChI=1S/C25H22N6O8/c1-27-16-12-13-31(25(36)28-16)21-20(39-24(35)15-10-6-3-7-11-15)18(17(29-30-26)19(37-21)22(32)33)38-23(34)14-8-4-2-5-9-14/h2-13,17-21H,1H3,(H,32,33)(H,27,28,36)
• InChIKey: URMYJQHHZKJDDI-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 194.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid?

The IUPAC name of 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid (CID 20823696) is 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid.

What is the SMILES notation for 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid?

The canonical SMILES for 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid is CNc1ccn(C2OC(C(=O)O)C(N=[N+]=[N-])C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1.

What is the InChIKey of 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid?

The InChIKey is URMYJQHHZKJDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O8/c1-27-16-12-13-31(25(36)28-16)21-20(39-24(35)15-10-6-3-7-11-15)18(17(29-30-26)19(37-21)22(32)33)38-23(34)14-8-4-2-5-9-14/h2-13,17-21H,1H3,(H,32,33)(H,27,28,36).

What are the key properties of 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid?

3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid has a molecular weight of 534.49 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-4,5-dibenzoyloxy-6-[4-(methylamino)-2-oxopyrimidin-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 20823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).