1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C14H20N2O5S2 — CID 54487916

IUPAC1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSCC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@]1(O)C(C)=S
InChIInChI=1S/C14H20N2O5S2/c1-7-5-16(13(19)15-12(7)18)10-4-14(20,8(2)22)11(21-10)9(17)6-23-3/h5,9-11,17,20H,4,6H2,1-3H3,(H,15,18,19)/t9?,10-,11-,14-/m1/s1
InChIKeyXTQXCHHQUDTHQR-HQEXMQBPSA-N
MW360.46 g/mol
LogP-0.02
Rot. Bonds5

About 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 54487916) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID54487916
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSCC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@]1(O)C(C)=S
InChIInChI=1S/C14H20N2O5S2/c1-7-5-16(13(19)15-12(7)18)10-4-14(20,8(2)22)11(21-10)9(17)6-23-3/h5,9-11,17,20H,4,6H2,1-3H3,(H,15,18,19)/t9?,10-,11-,14-/m1/s1
InChIKeyXTQXCHHQUDTHQR-HQEXMQBPSA-N
XLogP-0.02
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
1-[(2R,4S,5S)-4-azido-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22845789
5-methyl-1-[(1R,3S,5R)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 10421694
1-[(5R)-5-(1,2-dihydroxyethyl)-4-ethylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102002427
bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate
CID 56636931
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70356786
[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 175935384

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 54487916) is 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CSCC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@]1(O)C(C)=S.
What is the InChIKey of 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XTQXCHHQUDTHQR-HQEXMQBPSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-7-5-16(13(19)15-12(7)18)10-4-14(20,8(2)22)11(21-10)9(17)6-23-3/h5,9-11,17,20H,4,6H2,1-3H3,(H,15,18,19)/t9?,10-,11-,14-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54487916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).