5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione

C13H18N2O6 — CID 123204171

IUPAC5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1cc(C2OC(COC)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O6/c1-3-4-15-5-7(12(18)14-13(15)19)11-10(17)9(16)8(21-11)6-20-2/h3,5,8-11,16-17H,1,4,6H2,2H3,(H,14,18,19)
InChIKeyMERYSWGOVWDMGF-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.47
Rot. Bonds5

About 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione

5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 123204171) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID123204171
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1cc(C2OC(COC)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O6/c1-3-4-15-5-7(12(18)14-13(15)19)11-10(17)9(16)8(21-11)6-20-2/h3,5,8-11,16-17H,1,4,6H2,2H3,(H,14,18,19)
InChIKeyMERYSWGOVWDMGF-UHFFFAOYSA-N
XLogP-1.47
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
1-but-3-enyl-5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-ethenylpyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 161487445
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphite
CID 138665416
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 143870358
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
[[(2R,3R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230984
[[(2R,4S,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118149095
5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 144823454

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione (CID 123204171) is 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1cc(C2OC(COC)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is MERYSWGOVWDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-4-15-5-7(12(18)14-13(15)19)11-10(17)9(16)8(21-11)6-20-2/h3,5,8-11,16-17H,1,4,6H2,2H3,(H,14,18,19).
What are the key properties of 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione?
5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 298.30 g/mol, XLogP of -1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 123204171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).