1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C12H14N2O6 — CID 54262621

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC#COOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H14N2O6/c1-2-5-18-19-7-9-8(15)6-11(20-9)14-4-3-10(16)13-12(14)17/h3-4,8-9,11,15H,6-7H2,1H3,(H,13,16,17)/t8-,9+,11+/m0/s1
InChIKeyREOPXQHBTLPPMN-IQJOONFLSA-N
MW282.25 g/mol
LogP-0.89
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54262621) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54262621
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC#COOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H14N2O6/c1-2-5-18-19-7-9-8(15)6-11(20-9)14-4-3-10(16)13-12(14)17/h3-4,8-9,11,15H,6-7H2,1H3,(H,13,16,17)/t8-,9+,11+/m0/s1
InChIKeyREOPXQHBTLPPMN-IQJOONFLSA-N
XLogP-0.89
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91228199
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 54262621) is 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC#COOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is REOPXQHBTLPPMN-IQJOONFLSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-5-18-19-7-9-8(15)6-11(20-9)14-4-3-10(16)13-12(14)17/h3-4,8-9,11,15H,6-7H2,1H3,(H,13,16,17)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 282.25 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54262621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).