(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde

C11H14N2O5S — CID 3011933

IUPAC(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde
SMILESCc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O5S/c1-6-3-13(10(18)12-9(6)17)11(5-15)2-7(16)8(4-14)19-11/h3,5,7-8,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,11-/m0/s1
InChIKeyAKGQSUHFRLIEEX-RNSXUZJQSA-N
MW286.31 g/mol
LogP-1.44
Rot. Bonds3

About (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde

(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde (PubChem CID 3011933) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde
PubChem CID3011933
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde
SMILESCc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O5S/c1-6-3-13(10(18)12-9(6)17)11(5-15)2-7(16)8(4-14)19-11/h3,5,7-8,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,11-/m0/s1
InChIKeyAKGQSUHFRLIEEX-RNSXUZJQSA-N
XLogP-1.44
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87305898
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde?
The IUPAC name of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde (CID 3011933) is (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde.
What is the SMILES notation for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde?
The canonical SMILES for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde is Cc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O.
What is the InChIKey of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde?
The InChIKey is AKGQSUHFRLIEEX-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-6-3-13(10(18)12-9(6)17)11(5-15)2-7(16)8(4-14)19-11/h3,5,7-8,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,11-/m0/s1.
What are the key properties of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde?
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde has a molecular weight of 286.31 g/mol, XLogP of -1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde is sourced from PubChem (CID 3011933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).