1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one

C10H14N2O4S — CID 22875283

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCn1c(=S)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C10H14N2O4S/c1-11-9(17)2-3-12(10(11)15)8-4-6(14)7(5-13)16-8/h2-3,6-8,13-14H,4-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyCHELDFBRGXTCES-XLPZGREQSA-N
MW258.30 g/mol
LogP-0.44
Rot. Bonds2

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 22875283) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
PubChem CID22875283
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCn1c(=S)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C10H14N2O4S/c1-11-9(17)2-3-12(10(11)15)8-4-6(14)7(5-13)16-8/h2-3,6-8,13-14H,4-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyCHELDFBRGXTCES-XLPZGREQSA-N
XLogP-0.44
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 91560968
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 174181276
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
CID 58776098
3,4-dihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one
CID 102088718
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118494875
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118482933
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one (CID 22875283) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one is Cn1c(=S)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is CHELDFBRGXTCES-XLPZGREQSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-11-9(17)2-3-12(10(11)15)8-4-6(14)7(5-13)16-8/h2-3,6-8,13-14H,4-5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 258.30 g/mol, XLogP of -0.44, 2 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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 22875283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).