methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate

C19H27ClN4O10S — CID 45104827

About methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate (PubChem CID 45104827) has the molecular formula C19H27ClN4O10S and a molecular weight of 538.96 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate
• PubChem CID: 45104827
• Molecular Formula: C19H27ClN4O10S
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.11
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(SC)C[C@H](OC(C)=O)[C@@H](NC(=O)CCl)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1
• InChI: InChI=1S/C19H27ClN4O10S/c1-9(25)31-12-6-19(35-5,18(29)30-4)34-17(15(12)23-14(28)7-20)16(33-11(3)27)13(8-22-24-21)32-10(2)26/h12-13,15-17H,6-8H2,1-5H3,(H,23,28)/t12-,13+,15+,16+,17+,19-/m0/s1
• InChIKey: HMAARYUXEBVPEK-OXSFYUKISA-N
• XLogP: 0.84
• TPSA: 192.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate (CID 45104827) is methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate is COC(=O)[C@@]1(SC)C[C@H](OC(C)=O)[C@@H](NC(=O)CCl)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate?

The InChIKey is HMAARYUXEBVPEK-OXSFYUKISA-N. The full InChI is InChI=1S/C19H27ClN4O10S/c1-9(25)31-12-6-19(35-5,18(29)30-4)34-17(15(12)23-14(28)7-20)16(33-11(3)27)13(8-22-24-21)32-10(2)26/h12-13,15-17H,6-8H2,1-5H3,(H,23,28)/t12-,13+,15+,16+,17+,19-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate has a molecular weight of 538.96 g/mol, XLogP of 0.84, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 45104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).