actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one

C10H13AcFN2O3S — CID 59896367

IUPACactinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESCC[C@@H]1CC(O)[C@H](n2cc(F)c(=S)[nH]c2=O)O1.[Ac]
InChIInChI=1S/C10H13FN2O3S.Ac/c1-2-5-3-7(14)9(16-5)13-4-6(11)8(17)12-10(13)15;/h4-5,7,9,14H,2-3H2,1H3,(H,12,15,17);/t5-,7?,9-;/m1./s1
InChIKeyBQANBLSFCYSIAN-YWCWLGIFSA-N
MW487.29 g/mol
LogP1.10
Rot. Bonds2

About actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one

actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (PubChem CID 59896367) has the molecular formula C10H13AcFN2O3S and a molecular weight of 487.29 g/mol. Its IUPAC name is actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Nameactinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
PubChem CID59896367
Molecular FormulaC10H13AcFN2O3S
Molecular Weight487.29 g/mol
Exact Mass487.09
IUPAC Nameactinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESCC[C@@H]1CC(O)[C@H](n2cc(F)c(=S)[nH]c2=O)O1.[Ac]
InChIInChI=1S/C10H13FN2O3S.Ac/c1-2-5-3-7(14)9(16-5)13-4-6(11)8(17)12-10(13)15;/h4-5,7,9,14H,2-3H2,1H3,(H,12,15,17);/t5-,7?,9-;/m1./s1
InChIKeyBQANBLSFCYSIAN-YWCWLGIFSA-N
XLogP1.10
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 135134474
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 23272221
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 58492894
CID 171528932
CID 171528932
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 58492856
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122450020
1-[(2R,5R)-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 71684674

Frequently Asked Questions

What is the IUPAC name of actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (CID 59896367) is actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is CC[C@@H]1CC(O)[C@H](n2cc(F)c(=S)[nH]c2=O)O1.[Ac].
What is the InChIKey of actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The InChIKey is BQANBLSFCYSIAN-YWCWLGIFSA-N. The full InChI is InChI=1S/C10H13FN2O3S.Ac/c1-2-5-3-7(14)9(16-5)13-4-6(11)8(17)12-10(13)15;/h4-5,7,9,14H,2-3H2,1H3,(H,12,15,17);/t5-,7?,9-;/m1./s1.
What are the key properties of actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one has a molecular weight of 487.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 59896367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).