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

C20H29FNO7P — CID 122544708

IUPAC[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
SMILESC#Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(O)CC)C(O)[C@@H]1F
InChIInChI=1S/C20H29FNO7P/c1-6-13-12(9-11(4)19(25)22-13)18-16(21)17(24)14(28-18)10-20(5,8-3)29-30(26,27)15(23)7-2/h1,9,14-18,23-24H,7-8,10H2,2-5H3,(H,22,25)(H,26,27)/t14-,15?,16+,17?,18+,20?/m1/s1
InChIKeyJYBWVNKHUZCYFN-KSBXUZLOSA-N
MW445.42 g/mol
LogP2.29
Rot. Bonds8

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

[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (PubChem CID 122544708) has the molecular formula C20H29FNO7P and a molecular weight of 445.42 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
PubChem CID122544708
Molecular FormulaC20H29FNO7P
Molecular Weight445.42 g/mol
Exact Mass445.17
IUPAC Name[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
SMILESC#Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(O)CC)C(O)[C@@H]1F
InChIInChI=1S/C20H29FNO7P/c1-6-13-12(9-11(4)19(25)22-13)18-16(21)17(24)14(28-18)10-20(5,8-3)29-30(26,27)15(23)7-2/h1,9,14-18,23-24H,7-8,10H2,2-5H3,(H,22,25)(H,26,27)/t14-,15?,16+,17?,18+,20?/m1/s1
InChIKeyJYBWVNKHUZCYFN-KSBXUZLOSA-N
XLogP2.29
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2R,4S,5S)-5-(6-ethynyl-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544810
[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
[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
[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylpentan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 122544676
[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543160
butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid
CID 118004851
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 121463092
6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one
CID 118004703
[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123587373
[1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid
CID 118004865
[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544984
[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 118650056

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The IUPAC name of [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (CID 122544708) is [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.
What is the SMILES notation for [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The canonical SMILES for [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is C#Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(O)CC)C(O)[C@@H]1F.
What is the InChIKey of [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The InChIKey is JYBWVNKHUZCYFN-KSBXUZLOSA-N. The full InChI is InChI=1S/C20H29FNO7P/c1-6-13-12(9-11(4)19(25)22-13)18-16(21)17(24)14(28-18)10-20(5,8-3)29-30(26,27)15(23)7-2/h1,9,14-18,23-24H,7-8,10H2,2-5H3,(H,22,25)(H,26,27)/t14-,15?,16+,17?,18+,20?/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?
[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid has a molecular weight of 445.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is sourced from PubChem (CID 122544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).