[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate

C23H29N3O11S — CID 10603536

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 10603536) has the molecular formula C23H29N3O11S and a molecular weight of 555.56 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 10603536
• Molecular Formula: C23H29N3O11S
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.15
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate
• SMILES: [H]/N=C(\N)SCC(=O)Nc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C23H29N3O11S/c1-11(27)32-9-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)22(37-17)36-16-7-5-15(6-8-16)26-18(31)10-38-23(24)25/h5-8,17,19-22H,9-10H2,1-4H3,(H3,24,25)(H,26,31)/t17-,19-,20+,21+,22+/m1/s1
• InChIKey: ZWHPQEMOCJPATG-ICGSVKGVSA-N
• XLogP: 0.71
• TPSA: 202.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate (CID 10603536) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate is [H]/N=C(\N)SCC(=O)Nc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is ZWHPQEMOCJPATG-ICGSVKGVSA-N. The full InChI is InChI=1S/C23H29N3O11S/c1-11(27)32-9-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)22(37-17)36-16-7-5-15(6-8-16)26-18(31)10-38-23(24)25/h5-8,17,19-22H,9-10H2,1-4H3,(H3,24,25)(H,26,31)/t17-,19-,20+,21+,22+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 555.56 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10603536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).