[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

C12H18N2O6S — CID 58834055

IUPAC[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C12H18N2O6S/c1-4-8-9(20-21(3,17)18)5-10(19-8)14-6-7(2)11(15)13-12(14)16/h6,8-10H,4-5H2,1-3H3,(H,13,15,16)/t8-,9-,10-/m1/s1
InChIKeySWMVKXIKVZTWKU-OPRDCNLKSA-N
MW318.35 g/mol
LogP-0.11
Rot. Bonds4

About [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (PubChem CID 58834055) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
PubChem CID58834055
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C12H18N2O6S/c1-4-8-9(20-21(3,17)18)5-10(19-8)14-6-7(2)11(15)13-12(14)16/h6,8-10H,4-5H2,1-3H3,(H,13,15,16)/t8-,9-,10-/m1/s1
InChIKeySWMVKXIKVZTWKU-OPRDCNLKSA-N
XLogP-0.11
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate with MolForge

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Related Compounds

[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate
CID 54153321
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
CID 14828088
[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] prop-2-enyl carbonate
CID 157190315
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597133
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (CID 58834055) is [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The InChIKey is SWMVKXIKVZTWKU-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-4-8-9(20-21(3,17)18)5-10(19-8)14-6-7(2)11(15)13-12(14)16/h6,8-10H,4-5H2,1-3H3,(H,13,15,16)/t8-,9-,10-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate has a molecular weight of 318.35 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 58834055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).