[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid

C15H25NO14P2 — CID 91063358

About [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid

[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid (PubChem CID 91063358) has the molecular formula C15H25NO14P2 and a molecular weight of 505.31 g/mol. Its IUPAC name is [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid
• PubChem CID: 91063358
• Molecular Formula: C15H25NO14P2
• Molecular Weight: 505.31 g/mol
• Exact Mass: 505.08
• IUPAC Name: [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid
• SMILES: CC(=O)NC1(P(=O)(O)O)[C@H](CP(=O)(O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C15H25NO14P2/c1-7(17)16-15(32(24,25)26)12(6-31(21,22)23)30-11(5-27-8(2)18)13(28-9(3)19)14(15)29-10(4)20/h11-14H,5-6H2,1-4H3,(H,16,17)(H2,21,22,23)(H2,24,25,26)/t11-,12+,13+,14+,15?/m1/s1
• InChIKey: FEUHSUFHHMZKEH-JFKAKTETSA-N
• XLogP: -1.63
• TPSA: 232.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.31
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid?

The IUPAC name of [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid (CID 91063358) is [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid.

What is the SMILES notation for [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid?

The canonical SMILES for [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid is CC(=O)NC1(P(=O)(O)O)[C@H](CP(=O)(O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid?

The InChIKey is FEUHSUFHHMZKEH-JFKAKTETSA-N. The full InChI is InChI=1S/C15H25NO14P2/c1-7(17)16-15(32(24,25)26)12(6-31(21,22)23)30-11(5-27-8(2)18)13(28-9(3)19)14(15)29-10(4)20/h11-14H,5-6H2,1-4H3,(H,16,17)(H2,21,22,23)(H2,24,25,26)/t11-,12+,13+,14+,15?/m1/s1.

What are the key properties of [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid?

[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid has a molecular weight of 505.31 g/mol, XLogP of -1.63, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid is sourced from PubChem (CID 91063358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).