2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

C16H26IN2O9P — CID 121463093

About 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 121463093) has the molecular formula C16H26IN2O9P and a molecular weight of 548.27 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 121463093
• Molecular Formula: C16H26IN2O9P
• Molecular Weight: 548.27 g/mol
• Exact Mass: 548.04
• IUPAC Name: 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(OP(=O)(O)C(C)(O)CC)[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26IN2O9P/c1-5-15(3,28-29(25,26)16(4,24)6-2)11-9(20)10(21)13(27-11)19-7-8(17)12(22)18-14(19)23/h7,9-11,13,20-21,24H,5-6H2,1-4H3,(H,25,26)(H,18,22,23)/t9-,10+,11-,13+,15?,16?/m0/s1
• InChIKey: GECLCRPREXACBC-ULFAHBSOSA-N
• XLogP: 0.25
• TPSA: 171.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.27
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 121463093) is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is GECLCRPREXACBC-ULFAHBSOSA-N. The full InChI is InChI=1S/C16H26IN2O9P/c1-5-15(3,28-29(25,26)16(4,24)6-2)11-9(20)10(21)13(27-11)19-7-8(17)12(22)18-14(19)23/h7,9-11,13,20-21,24H,5-6H2,1-4H3,(H,25,26)(H,18,22,23)/t9-,10+,11-,13+,15?,16?/m0/s1.

What are the key properties of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 548.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 121463093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).