1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H20N2O5S — CID 167320681

IUPAC1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCSCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20N2O5S/c1-3-21-7-19-9-4-11(20-10(9)6-16)15-5-8(2)12(17)14-13(15)18/h5,9-11,16H,3-4,6-7H2,1-2H3,(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKeyNUBKQTHPBOJNAI-HBNTYKKESA-N
MW316.38 g/mol
LogP0.22
Rot. Bonds6

About 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 167320681) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID167320681
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCSCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20N2O5S/c1-3-21-7-19-9-4-11(20-10(9)6-16)15-5-8(2)12(17)14-13(15)18/h5,9-11,16H,3-4,6-7H2,1-2H3,(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKeyNUBKQTHPBOJNAI-HBNTYKKESA-N
XLogP0.22
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 102099322
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 167320681) is 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCSCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NUBKQTHPBOJNAI-HBNTYKKESA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-21-7-19-9-4-11(20-10(9)6-16)15-5-8(2)12(17)14-13(15)18/h5,9-11,16H,3-4,6-7H2,1-2H3,(H,14,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 316.38 g/mol, XLogP of 0.22, 6 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-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167320681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).