1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one

C17H24F3N3O6S — CID 129263639

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(O)C(F)(F)F
InChIInChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14-15,24-26,28H,4-5,7H2,1-2H3,(H,21,27,30)/t10-,11?,12?,14-,15?/m1/s1
InChIKeyPPMOCRWQXHYCHI-VMXWRGAZSA-N
MW455.46 g/mol
LogP0.17
Rot. Bonds7

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 129263639) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID129263639
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(O)C(F)(F)F
InChIInChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14-15,24-26,28H,4-5,7H2,1-2H3,(H,21,27,30)/t10-,11?,12?,14-,15?/m1/s1
InChIKeyPPMOCRWQXHYCHI-VMXWRGAZSA-N
XLogP0.17
TPSA131.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 154475350
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]ethyl-methylazanium
CID 146037354
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126639355
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
CID 160860343
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic acid
CID 23305935
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
CID 129144628

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one (CID 129263639) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one is CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PPMOCRWQXHYCHI-VMXWRGAZSA-N. The full InChI is InChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14-15,24-26,28H,4-5,7H2,1-2H3,(H,21,27,30)/t10-,11?,12?,14-,15?/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one?
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 455.46 g/mol, XLogP of 0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[3-methylbut-2-enyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 129263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).