2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate

C15H24N2O8S — CID 178051976

IUPAC2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate
SMILESCOC1C(O)C(CCS(=O)(=O)OCC(C)C)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H24N2O8S/c1-9(2)8-24-26(21,22)7-5-10-12(19)13(23-3)14(25-10)17-6-4-11(18)16-15(17)20/h4,6,9-10,12-14,19H,5,7-8H2,1-3H3,(H,16,18,20)
InChIKeyVWJIGZWXVVUVGU-UHFFFAOYSA-N
MW392.43 g/mol
LogP-0.80
Rot. Bonds8

About 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate

2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate (PubChem CID 178051976) has the molecular formula C15H24N2O8S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate
PubChem CID178051976
Molecular FormulaC15H24N2O8S
Molecular Weight392.43 g/mol
Exact Mass392.13
IUPAC Name2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate
SMILESCOC1C(O)C(CCS(=O)(=O)OCC(C)C)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H24N2O8S/c1-9(2)8-24-26(21,22)7-5-10-12(19)13(23-3)14(25-10)17-6-4-11(18)16-15(17)20/h4,6,9-10,12-14,19H,5,7-8H2,1-3H3,(H,16,18,20)
InChIKeyVWJIGZWXVVUVGU-UHFFFAOYSA-N
XLogP-0.80
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-(4-hydroxy-3-methoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;propyl hypoiodite
CID 178052003
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494
2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylethanesulfonamide
CID 164788422
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate?
The IUPAC name of 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate (CID 178051976) is 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate.
What is the SMILES notation for 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate?
The canonical SMILES for 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate is COC1C(O)C(CCS(=O)(=O)OCC(C)C)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate?
The InChIKey is VWJIGZWXVVUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O8S/c1-9(2)8-24-26(21,22)7-5-10-12(19)13(23-3)14(25-10)17-6-4-11(18)16-15(17)20/h4,6,9-10,12-14,19H,5,7-8H2,1-3H3,(H,16,18,20).
What are the key properties of 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate?
2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate has a molecular weight of 392.43 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethanesulfonate is sourced from PubChem (CID 178051976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).