N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C32H40NO8P — CID 101430538

About N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 101430538) has the molecular formula C32H40NO8P and a molecular weight of 597.65 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
• PubChem CID: 101430538
• Molecular Formula: C32H40NO8P
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
• SMILES: COP(=O)(C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)OC
• InChI: InChI=1S/C32H40NO8P/c1-24(34)33-30-29(23-42(35,36-2)37-3)41-28(22-38-19-25-13-7-4-8-14-25)31(39-20-26-15-9-5-10-16-26)32(30)40-21-27-17-11-6-12-18-27/h4-18,28-32H,19-23H2,1-3H3,(H,33,34)/t28-,29-,30-,31-,32-/m1/s1
• InChIKey: ZDOCCYOLJXLBNP-NYDDOVQGSA-N
• XLogP: 5.13
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 101430538) is N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is COP(=O)(C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)OC.

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

The InChIKey is ZDOCCYOLJXLBNP-NYDDOVQGSA-N. The full InChI is InChI=1S/C32H40NO8P/c1-24(34)33-30-29(23-42(35,36-2)37-3)41-28(22-38-19-25-13-7-4-8-14-25)31(39-20-26-15-9-5-10-16-26)32(30)40-21-27-17-11-6-12-18-27/h4-18,28-32H,19-23H2,1-3H3,(H,33,34)/t28-,29-,30-,31-,32-/m1/s1.

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

N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 597.65 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 101430538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).