methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C24H38NO16P — CID 11296582

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11296582) has the molecular formula C24H38NO16P and a molecular weight of 627.53 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 11296582
• Molecular Formula: C24H38NO16P
• Molecular Weight: 627.53 g/mol
• Exact Mass: 627.19
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCOP(=O)(OCC)O[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](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C24H38NO16P/c1-9-35-42(32,36-10-2)41-24(23(31)33-8)11-18(37-15(5)28)20(25-13(3)26)22(40-24)21(39-17(7)30)19(38-16(6)29)12-34-14(4)27/h18-22H,9-12H2,1-8H3,(H,25,26)/t18-,19+,20+,21+,22+,24-/m0/s1
• InChIKey: WHCXRUJSAFOFLW-LPDXNUGJSA-N
• XLogP: 0.71
• TPSA: 214.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11296582) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCOP(=O)(OCC)O[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](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is WHCXRUJSAFOFLW-LPDXNUGJSA-N. The full InChI is InChI=1S/C24H38NO16P/c1-9-35-42(32,36-10-2)41-24(23(31)33-8)11-18(37-15(5)28)20(25-13(3)26)22(40-24)21(39-17(7)30)19(38-16(6)29)12-34-14(4)27/h18-22H,9-12H2,1-8H3,(H,25,26)/t18-,19+,20+,21+,22+,24-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 627.53 g/mol, XLogP of 0.71, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).