CID 171528932

C9H14BFN2O7PS+ — CID 171528932

IUPAC—
SMILESO=c1[nH]c(=S)c(F)cn1C1CC[C@@H](O)O1.[B]CO[P+](O)(O)O
InChIInChI=1S/C8H9FN2O3S.CH5BO4P/c9-4-3-11(8(13)10-7(4)15)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);3-5H,1H2/q;+1/t5?,6-;/m0./s1
InChIKeySXZUQTJNQLGBHM-PQAGPIFVSA-N
MW355.07 g/mol
LogP-0.54
Rot. Bonds3

About CID 171528932

CID 171528932 (PubChem CID 171528932) has the molecular formula C9H14BFN2O7PS+ and a molecular weight of 355.07 g/mol.

Molecular Properties

Compound NameCID 171528932
PubChem CID171528932
Molecular FormulaC9H14BFN2O7PS+
Molecular Weight355.07 g/mol
Exact Mass355.03
IUPAC Name—
SMILESO=c1[nH]c(=S)c(F)cn1C1CC[C@@H](O)O1.[B]CO[P+](O)(O)O
InChIInChI=1S/C8H9FN2O3S.CH5BO4P/c9-4-3-11(8(13)10-7(4)15)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);3-5H,1H2/q;+1/t5?,6-;/m0./s1
InChIKeySXZUQTJNQLGBHM-PQAGPIFVSA-N
XLogP-0.54
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.07
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
CID 171529062
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
CID 171528845
CID 171528845
CID 171528701
CID 171528701
CID 153342045
CID 153342045
[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
CID 156803950
CID 153341880
CID 153341880
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium;methanol
CID 171528817
actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 59896367
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741

Frequently Asked Questions

What is the IUPAC name of CID 171528932?
The IUPAC name of CID 171528932 (CID 171528932) is not available.
What is the SMILES notation for CID 171528932?
The canonical SMILES for CID 171528932 is O=c1[nH]c(=S)c(F)cn1C1CC[C@@H](O)O1.[B]CO[P+](O)(O)O.
What is the InChIKey of CID 171528932?
The InChIKey is SXZUQTJNQLGBHM-PQAGPIFVSA-N. The full InChI is InChI=1S/C8H9FN2O3S.CH5BO4P/c9-4-3-11(8(13)10-7(4)15)5-1-2-6(12)14-5;2-1-6-7(3,4)5/h3,5-6,12H,1-2H2,(H,10,13,15);3-5H,1H2/q;+1/t5?,6-;/m0./s1.
What are the key properties of CID 171528932?
CID 171528932 has a molecular weight of 355.07 g/mol, XLogP of -0.54, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528932 is sourced from PubChem (CID 171528932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).