[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid

C19H32NO8P — CID 122544676

About [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid

[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (PubChem CID 122544676) has the molecular formula C19H32NO8P and a molecular weight of 433.44 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• PubChem CID: 122544676
• Molecular Formula: C19H32NO8P
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.19
• IUPAC Name: [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• SMILES: CCCC(C)(C[C@H]1O[C@@H](c2ccc(=O)[nH]c2C)[C@@H](O)C1O)OP(=O)(O)C(O)CC
• InChI: InChI=1S/C19H32NO8P/c1-5-9-19(4,28-29(25,26)15(22)6-2)10-13-16(23)17(24)18(27-13)12-7-8-14(21)20-11(12)3/h7-8,13,15-18,22-24H,5-6,9-10H2,1-4H3,(H,20,21)(H,25,26)/t13-,15?,16?,17+,18+,19?/m1/s1
• InChIKey: LUKXHRJLUSSWEQ-YJWJAYNRSA-N
• XLogP: 1.72
• TPSA: 149.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

The IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (CID 122544676) is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

What is the SMILES notation for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

The canonical SMILES for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is CCCC(C)(C[C@H]1O[C@@H](c2ccc(=O)[nH]c2C)[C@@H](O)C1O)OP(=O)(O)C(O)CC.

What is the InChIKey of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

The InChIKey is LUKXHRJLUSSWEQ-YJWJAYNRSA-N. The full InChI is InChI=1S/C19H32NO8P/c1-5-9-19(4,28-29(25,26)15(22)6-2)10-13-16(23)17(24)18(27-13)12-7-8-14(21)20-11(12)3/h7-8,13,15-18,22-24H,5-6,9-10H2,1-4H3,(H,20,21)(H,25,26)/t13-,15?,16?,17+,18+,19?/m1/s1.

What are the key properties of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid has a molecular weight of 433.44 g/mol, XLogP of 1.72, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is sourced from PubChem (CID 122544676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).