2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine

C29H51N2O15P — CID 11650550

About 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine

2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine (PubChem CID 11650550) has the molecular formula C29H51N2O15P and a molecular weight of 698.70 g/mol. Its IUPAC name is 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine
• PubChem CID: 11650550
• Molecular Formula: C29H51N2O15P
• Molecular Weight: 698.70 g/mol
• Exact Mass: 698.30
• IUPAC Name: 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine
• SMILES: CCN(CC)CC.COC(=O)[C@]1(CCP(=O)(O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C23H36NO15P.C6H15N/c1-12(25)24-19-17(36-14(3)27)10-23(22(30)33-6,8-9-40(31,32)34-7)39-21(19)20(38-16(5)29)18(37-15(4)28)11-35-13(2)26;1-4-7(5-2)6-3/h17-21H,8-11H2,1-7H3,(H,24,25)(H,31,32);4-6H2,1-3H3/t17-,18+,19+,20+,21+,23-;/m0./s1
• InChIKey: GYKJXSRIXLZXAC-PSXQWQCASA-N
• XLogP: 1.12
• TPSA: 219.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.70
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine?

The IUPAC name of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine (CID 11650550) is 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine.

What is the SMILES notation for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine?

The canonical SMILES for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine is CCN(CC)CC.COC(=O)[C@]1(CCP(=O)(O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine?

The InChIKey is GYKJXSRIXLZXAC-PSXQWQCASA-N. The full InChI is InChI=1S/C23H36NO15P.C6H15N/c1-12(25)24-19-17(36-14(3)27)10-23(22(30)33-6,8-9-40(31,32)34-7)39-21(19)20(38-16(5)29)18(37-15(4)28)11-35-13(2)26;1-4-7(5-2)6-3/h17-21H,8-11H2,1-7H3,(H,24,25)(H,31,32);4-6H2,1-3H3/t17-,18+,19+,20+,21+,23-;/m0./s1.

What are the key properties of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine?

2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine has a molecular weight of 698.70 g/mol, XLogP of 1.12, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]ethyl-methoxyphosphinic acid;N,N-diethylethanamine is sourced from PubChem (CID 11650550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).