[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid

C16H27N2O8P — CID 122544832

About [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid

[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (PubChem CID 122544832) has the molecular formula C16H27N2O8P and a molecular weight of 406.37 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• PubChem CID: 122544832
• Molecular Formula: C16H27N2O8P
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.15
• IUPAC Name: [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• SMILES: CCC(O)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2cnc(=O)[nH]c2)[C@@H](O)C1O
• InChI: InChI=1S/C16H27N2O8P/c1-4-11(19)27(23,24)26-16(3,5-2)6-10-12(20)13(21)14(25-10)9-7-17-15(22)18-8-9/h7-8,10-14,19-21H,4-6H2,1-3H3,(H,23,24)(H,17,18,22)/t10-,11?,12?,13+,14+,16?/m1/s1
• InChIKey: UMLJAHYRFPWJAC-SGDIOBBBSA-N
• XLogP: 0.42
• TPSA: 162.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
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 [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

The IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (CID 122544832) is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

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

The canonical SMILES for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is CCC(O)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2cnc(=O)[nH]c2)[C@@H](O)C1O.

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

The InChIKey is UMLJAHYRFPWJAC-SGDIOBBBSA-N. The full InChI is InChI=1S/C16H27N2O8P/c1-4-11(19)27(23,24)26-16(3,5-2)6-10-12(20)13(21)14(25-10)9-7-17-15(22)18-8-9/h7-8,10-14,19-21H,4-6H2,1-3H3,(H,23,24)(H,17,18,22)/t10-,11?,12?,13+,14+,16?/m1/s1.

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

[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid has a molecular weight of 406.37 g/mol, XLogP of 0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-1H-pyrimidin-5-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is sourced from PubChem (CID 122544832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).