1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H16N2O5 — CID 67721621

IUPAC1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16N2O5/c1-3-12(4-8(16)9(6-15)19-12)14-5-7(2)10(17)13-11(14)18/h3,5,8-9,15-16H,1,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1
InChIKeyJSVCNGIOSXNCRF-YGOYTEALSA-N
MW268.27 g/mol
LogP-1.17
Rot. Bonds3

About 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67721621) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID67721621
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16N2O5/c1-3-12(4-8(16)9(6-15)19-12)14-5-7(2)10(17)13-11(14)18/h3,5,8-9,15-16H,1,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1
InChIKeyJSVCNGIOSXNCRF-YGOYTEALSA-N
XLogP-1.17
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 142637354
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 154167761
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67721621) is 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=C[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JSVCNGIOSXNCRF-YGOYTEALSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-12(4-8(16)9(6-15)19-12)14-5-7(2)10(17)13-11(14)18/h3,5,8-9,15-16H,1,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 268.27 g/mol, XLogP of -1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67721621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).