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

C25H38NO17P — CID 15343763

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

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 15343763) has the molecular formula C25H38NO17P and a molecular weight of 655.54 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 15343763
• Molecular Formula: C25H38NO17P
• Molecular Weight: 655.54 g/mol
• Exact Mass: 655.19
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(C(OC(C)=O)P(=O)(OC)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/C25H38NO17P/c1-12(27)26-20-18(39-14(3)29)10-25(23(33)35-7,24(42-17(6)32)44(34,36-8)37-9)43-22(20)21(41-16(5)31)19(40-15(4)30)11-38-13(2)28/h18-22,24H,10-11H2,1-9H3,(H,26,27)/t18-,19+,20+,21+,22+,24?,25-/m0/s1
• InChIKey: FBXXFHQENGSMQE-DNOBAZTCSA-N
• XLogP: -0.07
• TPSA: 231.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.54
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 15343763) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-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-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(C(OC(C)=O)P(=O)(OC)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-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is FBXXFHQENGSMQE-DNOBAZTCSA-N. The full InChI is InChI=1S/C25H38NO17P/c1-12(27)26-20-18(39-14(3)29)10-25(23(33)35-7,24(42-17(6)32)44(34,36-8)37-9)43-22(20)21(41-16(5)31)19(40-15(4)30)11-38-13(2)28/h18-22,24H,10-11H2,1-9H3,(H,26,27)/t18-,19+,20+,21+,22+,24?,25-/m0/s1.

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

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 655.54 g/mol, XLogP of -0.07, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 15343763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).