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

C10H13FN2O4S — CID 88940610

IUPAC5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1cc([C@@H]2O[C@H](CO)C(O)C2F)c(=O)[nH]c1=S
InChIInChI=1S/C10H13FN2O4S/c1-13-2-4(9(16)12-10(13)18)8-6(11)7(15)5(3-14)17-8/h2,5-8,14-15H,3H2,1H3,(H,12,16,18)/t5-,6?,7?,8+/m1/s1
InChIKeyGKIZOFQVRUPRGW-CQRKAFIDSA-N
MW276.29 g/mol
LogP-0.43
Rot. Bonds2

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

5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 88940610) has the molecular formula C10H13FN2O4S and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID88940610
Molecular FormulaC10H13FN2O4S
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Name5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1cc([C@@H]2O[C@H](CO)C(O)C2F)c(=O)[nH]c1=S
InChIInChI=1S/C10H13FN2O4S/c1-13-2-4(9(16)12-10(13)18)8-6(11)7(15)5(3-14)17-8/h2,5-8,14-15H,3H2,1H3,(H,12,16,18)/t5-,6?,7?,8+/m1/s1
InChIKeyGKIZOFQVRUPRGW-CQRKAFIDSA-N
XLogP-0.43
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 143870358
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpyrimidine-2,4-dione
CID 174112515
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 144823454
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[(2S,3S,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 58288011
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
1-cyclopentyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973339
4-fluoro-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004679

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 88940610) is 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1cc([C@@H]2O[C@H](CO)C(O)C2F)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GKIZOFQVRUPRGW-CQRKAFIDSA-N. The full InChI is InChI=1S/C10H13FN2O4S/c1-13-2-4(9(16)12-10(13)18)8-6(11)7(15)5(3-14)17-8/h2,5-8,14-15H,3H2,1H3,(H,12,16,18)/t5-,6?,7?,8+/m1/s1.
What are the key properties of 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 276.29 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 88940610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).