[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate

C33H42NO9P — CID 102400274

About [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate (PubChem CID 102400274) has the molecular formula C33H42NO9P and a molecular weight of 627.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
• PubChem CID: 102400274
• Molecular Formula: C33H42NO9P
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.26
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
• InChI: InChI=1S/C33H42NO9P/c1-4-40-44(36,41-5-2)43-33-30(34-25(3)35)32(39-23-28-19-13-8-14-20-28)31(38-22-27-17-11-7-12-18-27)29(42-33)24-37-21-26-15-9-6-10-16-26/h6-20,29-33H,4-5,21-24H2,1-3H3,(H,34,35)/t29-,30-,31-,32-,33-/m1/s1
• InChIKey: YGIVZBCXPIKEPM-YKNMHBIISA-N
• XLogP: 5.80
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate (CID 102400274) is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate is CCOP(=O)(OCC)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate?

The InChIKey is YGIVZBCXPIKEPM-YKNMHBIISA-N. The full InChI is InChI=1S/C33H42NO9P/c1-4-40-44(36,41-5-2)43-33-30(34-25(3)35)32(39-23-28-19-13-8-14-20-28)31(38-22-27-17-11-7-12-18-27)29(42-33)24-37-21-26-15-9-6-10-16-26/h6-20,29-33H,4-5,21-24H2,1-3H3,(H,34,35)/t29-,30-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate?

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate has a molecular weight of 627.67 g/mol, XLogP of 5.80, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate is sourced from PubChem (CID 102400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).