1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

C10H11FIN2O7S- — CID 163779643

IUPAC1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@](F)(CO[I-]O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C10H11FIN2O7S/c11-10(3-20-12-19)6(17)5(16)8(21-10)14-1-4(2-15)7(18)13-9(14)22/h1-2,5-6,8,16-17,19H,3H2,(H,13,18,22)/q-1/t5-,6+,8-,10-/m1/s1
InChIKeyAJEMTPPLUIARTG-TWOTXZKJSA-N
MW449.17 g/mol
LogP-4.44
Rot. Bonds5

About 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 163779643) has the molecular formula C10H11FIN2O7S- and a molecular weight of 449.17 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
PubChem CID163779643
Molecular FormulaC10H11FIN2O7S-
Molecular Weight449.17 g/mol
Exact Mass448.93
IUPAC Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@](F)(CO[I-]O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C10H11FIN2O7S/c11-10(3-20-12-19)6(17)5(16)8(21-10)14-1-4(2-15)7(18)13-9(14)22/h1-2,5-6,8,16-17,19H,3H2,(H,13,18,22)/q-1/t5-,6+,8-,10-/m1/s1
InChIKeyAJEMTPPLUIARTG-TWOTXZKJSA-N
XLogP-4.44
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 5-4.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 161025528
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244332
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
CID 159323685
1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244333
5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804466
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
CID 158307904
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 159011779
5-chloro-1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804017
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one
CID 156804224
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
CID 157422702

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (CID 163779643) is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is O=Cc1cn([C@@H]2O[C@](F)(CO[I-]O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The InChIKey is AJEMTPPLUIARTG-TWOTXZKJSA-N. The full InChI is InChI=1S/C10H11FIN2O7S/c11-10(3-20-12-19)6(17)5(16)8(21-10)14-1-4(2-15)7(18)13-9(14)22/h1-2,5-6,8,16-17,19H,3H2,(H,13,18,22)/q-1/t5-,6+,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 449.17 g/mol, XLogP of -4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 163779643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).