[3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate

C26H34N4O9S — CID 166790782

About [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate

[3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate (PubChem CID 166790782) has the molecular formula C26H34N4O9S and a molecular weight of 578.64 g/mol. Its IUPAC name is [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 166790782
• Molecular Formula: C26H34N4O9S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.20
• IUPAC Name: [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate
• SMILES: COC1C(S[C@@H]2COC[C@H](n3cc(-c4ccccc4)nn3)[C@H]2OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1N
• InChI: InChI=1S/C26H34N4O9S/c1-14(31)36-12-20-24(38-16(3)33)22(27)25(34-4)26(39-20)40-21-13-35-11-19(23(21)37-15(2)32)30-10-18(28-29-30)17-8-6-5-7-9-17/h5-10,19-26H,11-13,27H2,1-4H3/t19-,20?,21+,22?,23+,24?,25?,26?/m0/s1
• InChIKey: QHSAGILHZSYFHC-NYACQSMBSA-N
• XLogP: 1.11
• TPSA: 163.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate (CID 166790782) is [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate is COC1C(S[C@@H]2COC[C@H](n3cc(-c4ccccc4)nn3)[C@H]2OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1N.

What is the InChIKey of [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate?

The InChIKey is QHSAGILHZSYFHC-NYACQSMBSA-N. The full InChI is InChI=1S/C26H34N4O9S/c1-14(31)36-12-20-24(38-16(3)33)22(27)25(34-4)26(39-20)40-21-13-35-11-19(23(21)37-15(2)32)30-10-18(28-29-30)17-8-6-5-7-9-17/h5-10,19-26H,11-13,27H2,1-4H3/t19-,20?,21+,22?,23+,24?,25?,26?/m0/s1.

What are the key properties of [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate?

[3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate has a molecular weight of 578.64 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 166790782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).