methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate

C18H28N4O11 — CID 122181399

About methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate

methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate (PubChem CID 122181399) has the molecular formula C18H28N4O11 and a molecular weight of 476.44 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate
• PubChem CID: 122181399
• Molecular Formula: C18H28N4O11
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.18
• IUPAC Name: methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)nn1
• InChI: InChI=1S/C18H28N4O11/c1-6-11(25)13(27)14(28)18(31-6)33-15-9(5-23)32-16(10(12(15)26)19-7(2)24)22-4-8(20-21-22)17(29)30-3/h4,6,9-16,18,23,25-28H,5H2,1-3H3,(H,19,24)/t6-,9-,10-,11-,12-,13-,14+,15-,16-,18+/m1/s1
• InChIKey: MYJFACADUYAGDP-FCUOMBEJSA-N
• XLogP: -3.97
• TPSA: 214.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate (CID 122181399) is methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)nn1.

What is the InChIKey of methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate?

The InChIKey is MYJFACADUYAGDP-FCUOMBEJSA-N. The full InChI is InChI=1S/C18H28N4O11/c1-6-11(25)13(27)14(28)18(31-6)33-15-9(5-23)32-16(10(12(15)26)19-7(2)24)22-4-8(20-21-22)17(29)30-3/h4,6,9-16,18,23,25-28H,5H2,1-3H3,(H,19,24)/t6-,9-,10-,11-,12-,13-,14+,15-,16-,18+/m1/s1.

What are the key properties of methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate?

methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate has a molecular weight of 476.44 g/mol, XLogP of -3.97, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 122181399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).