CID 171528701

C9H12BFN2O4S — CID 171528701

IUPAC—
SMILESO=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.[B]CO
InChIInChI=1S/C8H9FN2O3S.CH3BO/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-3/h3,5-6,12H,1-2H2,(H,10,13,15);3H,1H2/t5?,6-;/m0./s1
InChIKeyKJFFZSBZDVZNGI-PQAGPIFVSA-N
MW274.08 g/mol
LogP-0.22
Rot. Bonds1

About CID 171528701

CID 171528701 (PubChem CID 171528701) has the molecular formula C9H12BFN2O4S and a molecular weight of 274.08 g/mol.

Molecular Properties

Compound NameCID 171528701
PubChem CID171528701
Molecular FormulaC9H12BFN2O4S
Molecular Weight274.08 g/mol
Exact Mass274.06
IUPAC Name—
SMILESO=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.[B]CO
InChIInChI=1S/C8H9FN2O3S.CH3BO/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-3/h3,5-6,12H,1-2H2,(H,10,13,15);3H,1H2/t5?,6-;/m0./s1
InChIKeyKJFFZSBZDVZNGI-PQAGPIFVSA-N
XLogP-0.22
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 171528701 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
CID 171529062
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
CID 166116491
CID 166116491
CID 171528932
CID 171528932
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
5-fluoro-1-[(2R)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2,3-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116519
[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 171528820
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
CID 122449969
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
CID 171528845
CID 171528845
CID 156804470
CID 156804470
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171

Frequently Asked Questions

What is the IUPAC name of CID 171528701?
The IUPAC name of CID 171528701 (CID 171528701) is not available.
What is the SMILES notation for CID 171528701?
The canonical SMILES for CID 171528701 is O=c1[nH]c(=S)n(C2CC[C@@H](O)O2)cc1F.[B]CO.
What is the InChIKey of CID 171528701?
The InChIKey is KJFFZSBZDVZNGI-PQAGPIFVSA-N. The full InChI is InChI=1S/C8H9FN2O3S.CH3BO/c9-4-3-11(8(15)10-7(4)13)5-1-2-6(12)14-5;2-1-3/h3,5-6,12H,1-2H2,(H,10,13,15);3H,1H2/t5?,6-;/m0./s1.
What are the key properties of CID 171528701?
CID 171528701 has a molecular weight of 274.08 g/mol, XLogP of -0.22, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528701 is sourced from PubChem (CID 171528701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).