3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde

C11H13FN2O3S — CID 156803967

IUPAC3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde
SMILESC=C1N(F)C(=S)C(C=O)=CN1C1CCC(CO)O1
InChIInChI=1S/C11H13FN2O3S/c1-7-13(10-3-2-9(6-16)17-10)4-8(5-15)11(18)14(7)12/h4-5,9-10,16H,1-3,6H2
InChIKeyPKVADRSKBMMALQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.87
Rot. Bonds3

About 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde

3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 156803967) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde
PubChem CID156803967
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde
SMILESC=C1N(F)C(=S)C(C=O)=CN1C1CCC(CO)O1
InChIInChI=1S/C11H13FN2O3S/c1-7-13(10-3-2-9(6-16)17-10)4-8(5-15)11(18)14(7)12/h4-5,9-10,16H,1-3,6H2
InChIKeyPKVADRSKBMMALQ-UHFFFAOYSA-N
XLogP0.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one
CID 166159187
3-fluoro-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56977811
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367080
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
6-(hydroxymethyl)oxane-2-carbaldehyde
CID 154093777
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
[(2R,5S)-5-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]oxolan-2-yl]methanol
CID 57325873
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 14889121
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
N-[2-[5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]acetamide
CID 164541132
5-fluoro-7-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137299823

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde?
The IUPAC name of 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde (CID 156803967) is 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde.
What is the SMILES notation for 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde?
The canonical SMILES for 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde is C=C1N(F)C(=S)C(C=O)=CN1C1CCC(CO)O1.
What is the InChIKey of 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde?
The InChIKey is PKVADRSKBMMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-7-13(10-3-2-9(6-16)17-10)4-8(5-15)11(18)14(7)12/h4-5,9-10,16H,1-3,6H2.
What are the key properties of 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde?
3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 156803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).