[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate

C15H26N2O11 — CID 140927643

About [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate

[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate (PubChem CID 140927643) has the molecular formula C15H26N2O11 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate
• PubChem CID: 140927643
• Molecular Formula: C15H26N2O11
• Molecular Weight: 410.38 g/mol
• Exact Mass: 410.15
• IUPAC Name: [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate
• SMILES: CC(=O)NC1[C@H](OC2[C@H](OCN)OC(OC=O)[C@@H](O)[C@@H]2O)OC(C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H26N2O11/c1-5-8(20)9(21)7(17-6(2)19)13(26-5)27-12-10(22)11(23)14(25-4-18)28-15(12)24-3-16/h4-5,7-15,20-23H,3,16H2,1-2H3,(H,17,19)/t5?,7?,8-,9-,10+,11+,12?,13+,14?,15-/m1/s1
• InChIKey: CPOUCFISZVLSDR-ZLAKSDIESA-N
• XLogP: -4.15
• TPSA: 199.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.38
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate?

The IUPAC name of [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate (CID 140927643) is [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate.

What is the SMILES notation for [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate?

The canonical SMILES for [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate is CC(=O)NC1[C@H](OC2[C@H](OCN)OC(OC=O)[C@@H](O)[C@@H]2O)OC(C)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate?

The InChIKey is CPOUCFISZVLSDR-ZLAKSDIESA-N. The full InChI is InChI=1S/C15H26N2O11/c1-5-8(20)9(21)7(17-6(2)19)13(26-5)27-12-10(22)11(23)14(25-4-18)28-15(12)24-3-16/h4-5,7-15,20-23H,3,16H2,1-2H3,(H,17,19)/t5?,7?,8-,9-,10+,11+,12?,13+,14?,15-/m1/s1.

What are the key properties of [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate?

[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate has a molecular weight of 410.38 g/mol, XLogP of -4.15, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate is sourced from PubChem (CID 140927643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).