1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

About 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 171581087) has the molecular formula C11H15FN2O6S and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name	1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
PubChem CID	171581087
Molecular Formula	C11H15FN2O6S
Molecular Weight	324.33 g/mol
Exact Mass	324.08
IUPAC Name	1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
SMILES	[2H]C([2H])(OC)[C@@]1(F)O[C@@H](n2cc(CO)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C11H15FN2O6S/c1-19-4-11(12)7(17)6(16)9(20-11)14-2-5(3-15)8(21)13-10(14)18/h2,6-7,9,15-17H,3-4H2,1H3,(H,13,18,21)/t6-,7+,9-,11-/m1/s1/i4D2
InChIKey	MLDVNDPWBHVDAP-FAJPXLGESA-N
XLogP	-1.04
TPSA	116.94 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.33
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (CID 171581087) is 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is [2H]C([2H])(OC)[C@@]1(F)O[C@@H](n2cc(CO)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?

The InChIKey is MLDVNDPWBHVDAP-FAJPXLGESA-N. The full InChI is InChI=1S/C11H15FN2O6S/c1-19-4-11(12)7(17)6(16)9(20-11)14-2-5(3-15)8(21)13-10(14)18/h2,6-7,9,15-17H,3-4H2,1H3,(H,13,18,21)/t6-,7+,9-,11-/m1/s1/i4D2.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?

1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 324.33 g/mol, XLogP of -1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 171581087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).