1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C10H11F3N2O5S — CID 122449996

IUPAC1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c11-10(12,13)9(19)6(17)4(3-16)20-7(9)15-2-1-5(21)14-8(15)18/h1-2,4,6-7,16-17,19H,3H2,(H,14,18,21)/t4-,6+,7-,9?/m1/s1
InChIKeyAKSPGHAMZMLZLJ-GREICVSXSA-N
MW328.27 g/mol
LogP-0.55
Rot. Bonds2

About 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 122449996) has the molecular formula C10H11F3N2O5S and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID122449996
Molecular FormulaC10H11F3N2O5S
Molecular Weight328.27 g/mol
Exact Mass328.03
IUPAC Name1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c11-10(12,13)9(19)6(17)4(3-16)20-7(9)15-2-1-5(21)14-8(15)18/h1-2,4,6-7,16-17,19H,3H2,(H,14,18,21)/t4-,6+,7-,9?/m1/s1
InChIKeyAKSPGHAMZMLZLJ-GREICVSXSA-N
XLogP-0.55
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-3-fluoro-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449962
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87968296
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18651937
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 122449996) is 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is AKSPGHAMZMLZLJ-GREICVSXSA-N. The full InChI is InChI=1S/C10H11F3N2O5S/c11-10(12,13)9(19)6(17)4(3-16)20-7(9)15-2-1-5(21)14-8(15)18/h1-2,4,6-7,16-17,19H,3H2,(H,14,18,21)/t4-,6+,7-,9?/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 328.27 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 122449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).