5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one

C11H15FN2O4 — CID 118004786

IUPAC5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one
SMILESCc1[nH]c(=O)c(C)nc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C11H15FN2O4/c1-4-8(13-5(2)11(17)14-4)10-7(12)9(16)6(3-15)18-10/h6-7,9-10,15-16H,3H2,1-2H3,(H,14,17)/t6-,7+,9?,10-/m1/s1
InChIKeyPZTWFFPRWLSOAL-YFWYSBGISA-N
MW258.25 g/mol
LogP-0.48
Rot. Bonds2

About 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one

5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one (PubChem CID 118004786) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one
PubChem CID118004786
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one
SMILESCc1[nH]c(=O)c(C)nc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C11H15FN2O4/c1-4-8(13-5(2)11(17)14-4)10-7(12)9(16)6(3-15)18-10/h6-7,9-10,15-16H,3H2,1-2H3,(H,14,17)/t6-,7+,9?,10-/m1/s1
InChIKeyPZTWFFPRWLSOAL-YFWYSBGISA-N
XLogP-0.48
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 123980983
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 118004756
4-fluoro-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004679
4-fluoro-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyridin-2-one
CID 118004769
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 88940610
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004768
3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pteridine-2,7-dione
CID 122543363
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 123820679
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823876

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one (CID 118004786) is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one is Cc1[nH]c(=O)c(C)nc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one?
The InChIKey is PZTWFFPRWLSOAL-YFWYSBGISA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-4-8(13-5(2)11(17)14-4)10-7(12)9(16)6(3-15)18-10/h6-7,9-10,15-16H,3H2,1-2H3,(H,14,17)/t6-,7+,9?,10-/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one?
5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one has a molecular weight of 258.25 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one is sourced from PubChem (CID 118004786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).