[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C20H28F2N3O8PS — CID 122544915

About [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544915) has the molecular formula C20H28F2N3O8PS and a molecular weight of 539.49 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 122544915
• Molecular Formula: C20H28F2N3O8PS
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.13
• IUPAC Name: [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(C[C@H]1O[C@@H](n2cc3c(F)c(F)c(=O)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C20H28F2N3O8PS/c1-5-19(3,33-34(30,31)20(4,29)6-2)7-10-13(26)14(27)17(32-10)25-8-9-11(21)12(22)16(28)23-15(9)24-18(25)35/h8,10,13-14,17,26-27,29H,5-7H2,1-4H3,(H,30,31)(H,23,24,28,35)/t10-,13?,14+,17-,19?,20?/m1/s1
• InChIKey: CISHGXXJNLNZQG-YQCWVZDESA-N
• XLogP: 2.23
• TPSA: 167.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544915) is [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1O[C@@H](n2cc3c(F)c(F)c(=O)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is CISHGXXJNLNZQG-YQCWVZDESA-N. The full InChI is InChI=1S/C20H28F2N3O8PS/c1-5-19(3,33-34(30,31)20(4,29)6-2)7-10-13(26)14(27)17(32-10)25-8-9-11(21)12(22)16(28)23-15(9)24-18(25)35/h8,10,13-14,17,26-27,29H,5-7H2,1-4H3,(H,30,31)(H,23,24,28,35)/t10-,13?,14+,17-,19?,20?/m1/s1.

What are the key properties of [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 539.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).