5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H16N2O6 — CID 18634666

IUPAC5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2C[C@H](O)[C@@H](C(O)C(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N2O6/c1-2-10-9-20(18(25)19-17(10)24)13-8-12(21)16(26-13)15(23)14(22)11-6-4-3-5-7-11/h1,3-7,9,12-13,15-16,21,23H,8H2,(H,19,24,25)/t12-,13+,15?,16-/m0/s1
InChIKeyCXEHJVWAHWEGNU-AMFJVREVSA-N
MW356.33 g/mol
LogP-0.59
Rot. Bonds4

About 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18634666) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID18634666
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2C[C@H](O)[C@@H](C(O)C(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N2O6/c1-2-10-9-20(18(25)19-17(10)24)13-8-12(21)16(26-13)15(23)14(22)11-6-4-3-5-7-11/h1,3-7,9,12-13,15-16,21,23H,8H2,(H,19,24,25)/t12-,13+,15?,16-/m0/s1
InChIKeyCXEHJVWAHWEGNU-AMFJVREVSA-N
XLogP-0.59
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67641068
4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide
CID 88741391
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
CID 57300257
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[(2R,4S,5S)-5-[(1,3-diphenylimidazolidin-2-yl)-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159720661
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione
CID 102403844
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21117241
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 18634666) is 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn([C@H]2C[C@H](O)[C@@H](C(O)C(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CXEHJVWAHWEGNU-AMFJVREVSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-2-10-9-20(18(25)19-17(10)24)13-8-12(21)16(26-13)15(23)14(22)11-6-4-3-5-7-11/h1,3-7,9,12-13,15-16,21,23H,8H2,(H,19,24,25)/t12-,13+,15?,16-/m0/s1.
What are the key properties of 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 356.33 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18634666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).