1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

C9H10N2O4S — CID 156803917

IUPAC1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CC[C@@H](O)O2)c(=S)[nH]c1=O
InChIInChI=1S/C9H10N2O4S/c12-4-5-3-11(9(16)10-8(5)14)6-1-2-7(13)15-6/h3-4,6-7,13H,1-2H2,(H,10,14,16)/t6?,7-/m0/s1
InChIKeyAUOCOBYLVHYGSD-MLWJPKLSSA-N
MW242.26 g/mol
LogP0.35
Rot. Bonds2

About 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 156803917) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
PubChem CID156803917
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CC[C@@H](O)O2)c(=S)[nH]c1=O
InChIInChI=1S/C9H10N2O4S/c12-4-5-3-11(9(16)10-8(5)14)6-1-2-7(13)15-6/h3-4,6-7,13H,1-2H2,(H,10,14,16)/t6?,7-/m0/s1
InChIKeyAUOCOBYLVHYGSD-MLWJPKLSSA-N
XLogP0.35
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 171528701
CID 171528701
5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
CID 171529062
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
CID 171529054
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171528756
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
CID 171528559
CID 171528559
CID 156804258
CID 156804258
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 163779643
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The IUPAC name of 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (CID 156803917) is 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is O=Cc1cn(C2CC[C@@H](O)O2)c(=S)[nH]c1=O.
What is the InChIKey of 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The InChIKey is AUOCOBYLVHYGSD-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H10N2O4S/c12-4-5-3-11(9(16)10-8(5)14)6-1-2-7(13)15-6/h3-4,6-7,13H,1-2H2,(H,10,14,16)/t6?,7-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 242.26 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 156803917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).