methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate

C21H30N4O10 — CID 175984682

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 175984682) has the molecular formula C21H30N4O10 and a molecular weight of 498.49 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate
• PubChem CID: 175984682
• Molecular Formula: C21H30N4O10
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.20
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate
• SMILES: C=CC[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1
• InChI: InChI=1S/C21H30N4O10/c1-7-8-21(20(30)31-6)9-15(32-12(3)27)17(24-11(2)26)19(35-21)18(34-14(5)29)16(10-23-25-22)33-13(4)28/h7,15-19H,1,8-10H2,2-6H3,(H,24,26)/t15-,16+,17+,18+,19+,21+/m0/s1
• InChIKey: DKEUVOKRIUXDOH-YKFXCJJJSA-N
• XLogP: 0.87
• TPSA: 192.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate (CID 175984682) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate.

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

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate is C=CC[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1.

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

The InChIKey is DKEUVOKRIUXDOH-YKFXCJJJSA-N. The full InChI is InChI=1S/C21H30N4O10/c1-7-8-21(20(30)31-6)9-15(32-12(3)27)17(24-11(2)26)19(35-21)18(34-14(5)29)16(10-23-25-22)33-13(4)28/h7,15-19H,1,8-10H2,2-6H3,(H,24,26)/t15-,16+,17+,18+,19+,21+/m0/s1.

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 0.87, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 175984682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).