methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate

C21H25N3O9 — CID 53242829

About methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate

methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate (PubChem CID 53242829) has the molecular formula C21H25N3O9 and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate
• PubChem CID: 53242829
• Molecular Formula: C21H25N3O9
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate
• SMILES: COC(=O)c1cc(C)nc2c1ncn2[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H25N3O9/c1-9-7-14(21(28)29-6)15-19(23-9)24(8-22-15)20-18(33-13(5)27)17(32-12(4)26)16(10(2)30-20)31-11(3)25/h7-8,10,16-18,20H,1-6H3/t10-,16-,17+,18+,20+/m0/s1
• InChIKey: NGXYLLKMGLPYBU-UDVOHWITSA-N
• XLogP: 1.24
• TPSA: 145.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate?

The IUPAC name of methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate (CID 53242829) is methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate.

What is the SMILES notation for methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate?

The canonical SMILES for methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate is COC(=O)c1cc(C)nc2c1ncn2[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate?

The InChIKey is NGXYLLKMGLPYBU-UDVOHWITSA-N. The full InChI is InChI=1S/C21H25N3O9/c1-9-7-14(21(28)29-6)15-19(23-9)24(8-22-15)20-18(33-13(5)27)17(32-12(4)26)16(10(2)30-20)31-11(3)25/h7-8,10,16-18,20H,1-6H3/t10-,16-,17+,18+,20+/m0/s1.

What are the key properties of methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate?

methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate has a molecular weight of 463.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate is sourced from PubChem (CID 53242829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).