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

C21H26N4O8 — CID 163650351

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

[(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate (PubChem CID 163650351) has the molecular formula C21H26N4O8 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate
• PubChem CID: 163650351
• Molecular Formula: C21H26N4O8
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.18
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate
• SMILES: COc1cccc(-c2cn(C[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nn2)c1
• InChI: InChI=1S/C21H26N4O8/c1-11(26)22-18-20(32-13(3)28)19(31-12(2)27)17(33-21(18)29)10-25-9-16(23-24-25)14-6-5-7-15(8-14)30-4/h5-9,17-21,29H,10H2,1-4H3,(H,22,26)/t17-,18-,19+,20-,21?/m1/s1
• InChIKey: QTRGKSVIPSBBFL-AWGDKMGJSA-N
• XLogP: 0.04
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate (CID 163650351) is [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate is COc1cccc(-c2cn(C[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nn2)c1.

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

The InChIKey is QTRGKSVIPSBBFL-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H26N4O8/c1-11(26)22-18-20(32-13(3)28)19(31-12(2)27)17(33-21(18)29)10-25-9-16(23-24-25)14-6-5-7-15(8-14)30-4/h5-9,17-21,29H,10H2,1-4H3,(H,22,26)/t17-,18-,19+,20-,21?/m1/s1.

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

[(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate has a molecular weight of 462.46 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 163650351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).