1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one

C11H10F2N2O4S — CID 122449969

IUPAC1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=S
InChIInChI=1S/C11H10F2N2O4S/c1-2-11(13)7(17)6(4-16)19-9(11)15-3-5(12)8(18)14-10(15)20/h1,3,6-7,9,16-17H,4H2,(H,14,18,20)/t6-,7+,9-,11?/m1/s1
InChIKeySFTUFHIABZQHTP-XNODMDPTSA-N
MW304.27 g/mol
LogP-0.36
Rot. Bonds2

About 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one

1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one (PubChem CID 122449969) has the molecular formula C11H10F2N2O4S and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
PubChem CID122449969
Molecular FormulaC11H10F2N2O4S
Molecular Weight304.27 g/mol
Exact Mass304.03
IUPAC Name1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=S
InChIInChI=1S/C11H10F2N2O4S/c1-2-11(13)7(17)6(4-16)19-9(11)15-3-5(12)8(18)14-10(15)20/h1,3,6-7,9,16-17H,4H2,(H,14,18,20)/t6-,7+,9-,11?/m1/s1
InChIKeySFTUFHIABZQHTP-XNODMDPTSA-N
XLogP-0.36
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
CID 166116491
CID 166116491
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 145393264
[[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449792
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
CID 171528701
CID 171528701
2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 158933863
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122453709

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one (CID 122449969) is 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one is C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SFTUFHIABZQHTP-XNODMDPTSA-N. The full InChI is InChI=1S/C11H10F2N2O4S/c1-2-11(13)7(17)6(4-16)19-9(11)15-3-5(12)8(18)14-10(15)20/h1,3,6-7,9,16-17H,4H2,(H,14,18,20)/t6-,7+,9-,11?/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one?
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one has a molecular weight of 304.27 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 122449969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).