methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

C24H27F3N6O8S — CID 162392997

About methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (PubChem CID 162392997) has the molecular formula C24H27F3N6O8S and a molecular weight of 616.58 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
• PubChem CID: 162392997
• Molecular Formula: C24H27F3N6O8S
• Molecular Weight: 616.58 g/mol
• Exact Mass: 616.16
• IUPAC Name: methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
• SMILES: COC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](N=[N+]=[N-])[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H27F3N6O8S/c1-10(34)40-22-16(6-18(35)37-2)41-24(42-17-9-39-8-15(21(17)36)29-31-28)23(38-3)20(22)33-7-14(30-32-33)11-4-12(25)19(27)13(26)5-11/h4-5,7,15-17,20-24,36H,6,8-9H2,1-3H3/t15-,16+,17+,20-,21+,22-,23+,24-/m0/s1
• InChIKey: BGMYBNJZODXMFQ-CNXOOLSUSA-N
• XLogP: 2.31
• TPSA: 179.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?

The IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (CID 162392997) is methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?

The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](N=[N+]=[N-])[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?

The InChIKey is BGMYBNJZODXMFQ-CNXOOLSUSA-N. The full InChI is InChI=1S/C24H27F3N6O8S/c1-10(34)40-22-16(6-18(35)37-2)41-24(42-17-9-39-8-15(21(17)36)29-31-28)23(38-3)20(22)33-7-14(30-32-33)11-4-12(25)19(27)13(26)5-11/h4-5,7,15-17,20-24,36H,6,8-9H2,1-3H3/t15-,16+,17+,20-,21+,22-,23+,24-/m0/s1.

What are the key properties of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?

methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate has a molecular weight of 616.58 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is sourced from PubChem (CID 162392997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).