1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione

C12H14N2O4 — CID 169053394

IUPAC1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-3-8-6-9(7-15)18-11(8)14-5-4-10(16)13-12(14)17/h1,4-5,8-9,11,15H,3,6-7H2,(H,13,16,17)/t8-,9+,11-/m1/s1
InChIKeyLEPYWHYVYCVVID-WCABBAIRSA-N
MW250.25 g/mol
LogP-0.54
Rot. Bonds3

About 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 169053394) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID169053394
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-3-8-6-9(7-15)18-11(8)14-5-4-10(16)13-12(14)17/h1,4-5,8-9,11,15H,3,6-7H2,(H,13,16,17)/t8-,9+,11-/m1/s1
InChIKeyLEPYWHYVYCVVID-WCABBAIRSA-N
XLogP-0.54
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
1-[(2R,3R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 135134474
1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
1-[(2R,3R,4S,5R)-4-ethynoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170171584
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547637
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione (CID 169053394) is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione is C#CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LEPYWHYVYCVVID-WCABBAIRSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-3-8-6-9(7-15)18-11(8)14-5-4-10(16)13-12(14)17/h1,4-5,8-9,11,15H,3,6-7H2,(H,13,16,17)/t8-,9+,11-/m1/s1.
What are the key properties of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 169053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).