1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one

C10H14N2O3S — CID 4619258

IUPAC1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2CC(CO)CC2O)c(=S)[nH]1
InChIInChI=1S/C10H14N2O3S/c13-5-6-3-7(8(14)4-6)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)
InChIKeyYDXZZKQIMPXGAR-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.21
Rot. Bonds2

About 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one

1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4619258) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4619258
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2CC(CO)CC2O)c(=S)[nH]1
InChIInChI=1S/C10H14N2O3S/c13-5-6-3-7(8(14)4-6)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)
InChIKeyYDXZZKQIMPXGAR-UHFFFAOYSA-N
XLogP0.21
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739562
2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one
CID 113359813
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547637
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116539
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
CID 175292036
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one
CID 106259294
1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547639

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one (CID 4619258) is 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one is O=c1ccn(C2CC(CO)CC2O)c(=S)[nH]1.
What is the InChIKey of 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YDXZZKQIMPXGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-5-6-3-7(8(14)4-6)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16).
What are the key properties of 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one?
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 242.30 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4619258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).