[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate

C21H25N3O13 — CID 46929700

About [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 46929700) has the molecular formula C21H25N3O13 and a molecular weight of 527.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 46929700
• Molecular Formula: C21H25N3O13
• Molecular Weight: 527.44 g/mol
• Exact Mass: 527.14
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2c[nH]c(C)c([N+](=O)[O-])c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H25N3O13/c1-8-16(24(31)32)17(29)13(6-22-8)20(30)23-15-19(35-11(4)27)18(34-10(3)26)14(7-33-9(2)25)37-21(15)36-12(5)28/h6,14-15,18-19,21H,7H2,1-5H3,(H,22,29)(H,23,30)/t14-,15-,18+,19-,21-/m1/s1
• InChIKey: KGVTWPKUIMPGGF-VDPHBXFDSA-N
• XLogP: -0.60
• TPSA: 219.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate (CID 46929700) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2c[nH]c(C)c([N+](=O)[O-])c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is KGVTWPKUIMPGGF-VDPHBXFDSA-N. The full InChI is InChI=1S/C21H25N3O13/c1-8-16(24(31)32)17(29)13(6-22-8)20(30)23-15-19(35-11(4)27)18(34-10(3)26)14(7-33-9(2)25)37-21(15)36-12(5)28/h6,14-15,18-19,21H,7H2,1-5H3,(H,22,29)(H,23,30)/t14-,15-,18+,19-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 527.44 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46929700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).