[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid

C8H16NO9P — CID 87770691

About [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid

[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid (PubChem CID 87770691) has the molecular formula C8H16NO9P and a molecular weight of 301.19 g/mol. Its IUPAC name is [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
• PubChem CID: 87770691
• Molecular Formula: C8H16NO9P
• Molecular Weight: 301.19 g/mol
• Exact Mass: 301.06
• IUPAC Name: [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
• SMILES: O=C[C@H](NC(=O)CP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C8H16NO9P/c10-1-4(7(14)8(15)5(12)2-11)9-6(13)3-19(16,17)18/h1,4-5,7-8,11-12,14-15H,2-3H2,(H,9,13)(H2,16,17,18)/t4-,5+,7+,8+/m0/s1
• InChIKey: JNRWXNDQWAXHBK-LRSZDJBLSA-N
• XLogP: -4.08
• TPSA: 184.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.19
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid?

The IUPAC name of [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid (CID 87770691) is [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid.

What is the SMILES notation for [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid?

The canonical SMILES for [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid is O=C[C@H](NC(=O)CP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid?

The InChIKey is JNRWXNDQWAXHBK-LRSZDJBLSA-N. The full InChI is InChI=1S/C8H16NO9P/c10-1-4(7(14)8(15)5(12)2-11)9-6(13)3-19(16,17)18/h1,4-5,7-8,11-12,14-15H,2-3H2,(H,9,13)(H2,16,17,18)/t4-,5+,7+,8+/m0/s1.

What are the key properties of [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid?

[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid has a molecular weight of 301.19 g/mol, XLogP of -4.08, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 87770691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).