[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate

C17H24N4O9 — CID 90669023

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 90669023) has the molecular formula C17H24N4O9 and a molecular weight of 428.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 90669023
• Molecular Formula: C17H24N4O9
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.15
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1nncc1CO
• InChI: InChI=1S/C17H24N4O9/c1-8(23)19-14-16(29-11(4)26)15(28-10(3)25)13(7-27-9(2)24)30-17(14)21-12(6-22)5-18-20-21/h5,13-17,22H,6-7H2,1-4H3,(H,19,23)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: TWJMJQDVHBXFAE-WRQOLXDDSA-N
• XLogP: -1.40
• TPSA: 168.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	2
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 [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 90669023) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1nncc1CO.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is TWJMJQDVHBXFAE-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H24N4O9/c1-8(23)19-14-16(29-11(4)26)15(28-10(3)25)13(7-27-9(2)24)30-17(14)21-12(6-22)5-18-20-21/h5,13-17,22H,6-7H2,1-4H3,(H,19,23)/t13-,14-,15-,16-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 428.40 g/mol, XLogP of -1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90669023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).