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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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).