[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H31FNO8P — CID 122544799

IUPAC[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc(C)c(=O)[nH]c2F)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C19H31FNO8P/c1-6-18(4,29-30(26,27)19(5,25)7-2)9-12-13(22)14(23)15(28-12)11-8-10(3)17(24)21-16(11)20/h8,12-15,22-23,25H,6-7,9H2,1-5H3,(H,21,24)(H,26,27)/t12-,13?,14+,15+,18?,19?/m1/s1
InChIKeyPWSODZYGWJUAFQ-DZGGUBSSSA-N
MW451.43 g/mol
LogP1.86
Rot. Bonds8

About [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544799) has the molecular formula C19H31FNO8P and a molecular weight of 451.43 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-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,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID122544799
Molecular FormulaC19H31FNO8P
Molecular Weight451.43 g/mol
Exact Mass451.18
IUPAC Name[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc(C)c(=O)[nH]c2F)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C19H31FNO8P/c1-6-18(4,29-30(26,27)19(5,25)7-2)9-12-13(22)14(23)15(28-12)11-8-10(3)17(24)21-16(11)20/h8,12-15,22-23,25H,6-7,9H2,1-5H3,(H,21,24)(H,26,27)/t12-,13?,14+,15+,18?,19?/m1/s1
InChIKeyPWSODZYGWJUAFQ-DZGGUBSSSA-N
XLogP1.86
TPSA149.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-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,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544799) is [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-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,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-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,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-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](c2cc(C)c(=O)[nH]c2F)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is PWSODZYGWJUAFQ-DZGGUBSSSA-N. The full InChI is InChI=1S/C19H31FNO8P/c1-6-18(4,29-30(26,27)19(5,25)7-2)9-12-13(22)14(23)15(28-12)11-8-10(3)17(24)21-16(11)20/h8,12-15,22-23,25H,6-7,9H2,1-5H3,(H,21,24)(H,26,27)/t12-,13?,14+,15+,18?,19?/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 451.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).