N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide

C12H22N2O8 — CID 122447767

About N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide

N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide (PubChem CID 122447767) has the molecular formula C12H22N2O8 and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide
• PubChem CID: 122447767
• Molecular Formula: C12H22N2O8
• Molecular Weight: 322.31 g/mol
• Exact Mass: 322.14
• IUPAC Name: N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(OCN[C@H](C=O)CO)OC(CO)C(O)[C@@H]1O
• InChI: InChI=1S/C12H22N2O8/c1-6(18)14-9-11(20)10(19)8(4-17)22-12(9)21-5-13-7(2-15)3-16/h2,7-13,16-17,19-20H,3-5H2,1H3,(H,14,18)/t7-,8?,9?,10?,11-,12?/m1/s1
• InChIKey: VSWOKZIYOUVBIN-FDWFSYCCSA-N
• XLogP: -3.95
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.31
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide?

The IUPAC name of N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide (CID 122447767) is N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide?

The canonical SMILES for N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide is CC(=O)NC1C(OCN[C@H](C=O)CO)OC(CO)C(O)[C@@H]1O.

What is the InChIKey of N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide?

The InChIKey is VSWOKZIYOUVBIN-FDWFSYCCSA-N. The full InChI is InChI=1S/C12H22N2O8/c1-6(18)14-9-11(20)10(19)8(4-17)22-12(9)21-5-13-7(2-15)3-16/h2,7-13,16-17,19-20H,3-5H2,1H3,(H,14,18)/t7-,8?,9?,10?,11-,12?/m1/s1.

What are the key properties of N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide?

N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide has a molecular weight of 322.31 g/mol, XLogP of -3.95, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]methoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 122447767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).