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

C17H28IN2O9P — CID 90382597

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

[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (PubChem CID 90382597) has the molecular formula C17H28IN2O9P and a molecular weight of 562.29 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
• PubChem CID: 90382597
• Molecular Formula: C17H28IN2O9P
• Molecular Weight: 562.29 g/mol
• Exact Mass: 562.06
• IUPAC Name: [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
• SMILES: CCC(C)(C[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)[C@@](C)(O)CC
• InChI: InChI=1S/C17H28IN2O9P/c1-5-16(3,29-30(26,27)17(4,25)6-2)7-10-11(21)12(22)14(28-10)20-8-9(18)13(23)19-15(20)24/h8,10-12,14,21-22,25H,5-7H2,1-4H3,(H,26,27)(H,19,23,24)/t10-,11-,12-,14-,16?,17-/m1/s1
• InChIKey: GCCLYDFXTZCRNR-BSDJLRGGSA-N
• XLogP: 0.64
• TPSA: 171.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.29
LogP ≤ 5	0.64
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 [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?

The IUPAC name of [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (CID 90382597) is [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.

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

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

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

The InChIKey is GCCLYDFXTZCRNR-BSDJLRGGSA-N. The full InChI is InChI=1S/C17H28IN2O9P/c1-5-16(3,29-30(26,27)17(4,25)6-2)7-10-11(21)12(22)14(28-10)20-8-9(18)13(23)19-15(20)24/h8,10-12,14,21-22,25H,5-7H2,1-4H3,(H,26,27)(H,19,23,24)/t10-,11-,12-,14-,16?,17-/m1/s1.

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

[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid has a molecular weight of 562.29 g/mol, XLogP of 0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid is sourced from PubChem (CID 90382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).