[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate

C25H30N2O11Se — CID 57327842

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate (PubChem CID 57327842) has the molecular formula C25H30N2O11Se and a molecular weight of 613.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate
• PubChem CID: 57327842
• Molecular Formula: C25H30N2O11Se
• Molecular Weight: 613.48 g/mol
• Exact Mass: 614.10
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H30N2O11Se/c1-13(28)34-12-18-21(35-14(2)29)22(36-15(3)30)23(37-16(4)31)24(38-18)26-20(32)10-7-11-27-25(33)17-8-5-6-9-19(17)39-27/h5-6,8-9,18,21-24H,7,10-12H2,1-4H3,(H,26,32)/t18-,21-,22+,23-,24-/m1/s1
• InChIKey: YZUQFAROCPSMBL-REXJZNOJSA-N
• XLogP: 0.04
• TPSA: 165.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.48
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate (CID 57327842) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate?

The InChIKey is YZUQFAROCPSMBL-REXJZNOJSA-N. The full InChI is InChI=1S/C25H30N2O11Se/c1-13(28)34-12-18-21(35-14(2)29)22(36-15(3)30)23(37-16(4)31)24(38-18)26-20(32)10-7-11-27-25(33)17-8-5-6-9-19(17)39-27/h5-6,8-9,18,21-24H,7,10-12H2,1-4H3,(H,26,32)/t18-,21-,22+,23-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate has a molecular weight of 613.48 g/mol, XLogP of 0.04, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).