3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane

C15H17F4N3O5S — CID 144823676

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane
SMILESCC.O=c1c(F)c(C(F)(F)F)[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc12
InChIInChI=1S/C13H11F4N3O5S.C2H6/c14-5-6(22)3-1-20(11-8(24)7(23)4(2-21)25-11)12(26)19-10(3)18-9(5)13(15,16)17;1-2/h1,4,7-8,11,21,23-24H,2H2,(H,18,19,26);1-2H3
InChIKeyQRCUZOVLYYKVIU-UHFFFAOYSA-N
MW427.38 g/mol
LogP1.25
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane (PubChem CID 144823676) has the molecular formula C15H17F4N3O5S and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane
PubChem CID144823676
Molecular FormulaC15H17F4N3O5S
Molecular Weight427.38 g/mol
Exact Mass427.08
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane
SMILESCC.O=c1c(F)c(C(F)(F)F)[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc12
InChIInChI=1S/C13H11F4N3O5S.C2H6/c14-5-6(22)3-1-20(11-8(24)7(23)4(2-21)25-11)12(26)19-10(3)18-9(5)13(15,16)17;1-2/h1,4,7-8,11,21,23-24H,2H2,(H,18,19,26);1-2H3
InChIKeyQRCUZOVLYYKVIU-UHFFFAOYSA-N
XLogP1.25
TPSA120.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane with MolForge

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Related Compounds

3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 162543528
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
CID 118004819
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 144823641
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
CID 123186090
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 118004796
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823627
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544915
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane (CID 144823676) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane is CC.O=c1c(F)c(C(F)(F)F)[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc12.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane?
The InChIKey is QRCUZOVLYYKVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O5S.C2H6/c14-5-6(22)3-1-20(11-8(24)7(23)4(2-21)25-11)12(26)19-10(3)18-9(5)13(15,16)17;1-2/h1,4,7-8,11,21,23-24H,2H2,(H,18,19,26);1-2H3.
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane has a molecular weight of 427.38 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane is sourced from PubChem (CID 144823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).