[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

C19H28FN2O7P — CID 122544810

IUPAC[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
SMILESC#Cc1[nH]c(=O)ncc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(C)(O)CC)C(O)[C@@H]1F
InChIInChI=1S/C19H28FN2O7P/c1-6-12-11(10-21-17(24)22-12)16-14(20)15(23)13(28-16)9-18(4,7-2)29-30(26,27)19(5,25)8-3/h1,10,13-16,23,25H,7-9H2,2-5H3,(H,26,27)(H,21,22,24)/t13-,14+,15?,16+,18?,19?/m1/s1
InChIKeyCNIFBWNATGLSJS-UVJZDKIESA-N
MW446.41 g/mol
LogP1.77
Rot. Bonds8

About [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

[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 (PubChem CID 122544810) has the molecular formula C19H28FN2O7P and a molecular weight of 446.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122544810
Molecular FormulaC19H28FN2O7P
Molecular Weight446.41 g/mol
Exact Mass446.16
IUPAC Name[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
SMILESC#Cc1[nH]c(=O)ncc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(C)(O)CC)C(O)[C@@H]1F
InChIInChI=1S/C19H28FN2O7P/c1-6-12-11(10-21-17(24)22-12)16-14(20)15(23)13(28-16)9-18(4,7-2)29-30(26,27)19(5,25)8-3/h1,10,13-16,23,25H,7-9H2,2-5H3,(H,26,27)(H,21,22,24)/t13-,14+,15?,16+,18?,19?/m1/s1
InChIKeyCNIFBWNATGLSJS-UVJZDKIESA-N
XLogP1.77
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#Cc1[nH]c(=O)ncc1[C@@H]1O[C@H](CC(C)(CC)OP(=O)(O)C(C)(O)CC)C(O)[C@@H]1F.
What is the InChIKey of [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?
The InChIKey is CNIFBWNATGLSJS-UVJZDKIESA-N. The full InChI is InChI=1S/C19H28FN2O7P/c1-6-12-11(10-21-17(24)22-12)16-14(20)15(23)13(28-16)9-18(4,7-2)29-30(26,27)19(5,25)8-3/h1,10,13-16,23,25H,7-9H2,2-5H3,(H,26,27)(H,21,22,24)/t13-,14+,15?,16+,18?,19?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 446.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122544810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).