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

C9H11FN2O5 — CID 118004823

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one
SMILESO=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(F)[nH]1
InChIInChI=1S/C9H11FN2O5/c10-9-5(11-1-4(14)12-9)8-7(16)6(15)3(2-13)17-8/h1,3,6-8,13,15-16H,2H2,(H,12,14)/t3-,6?,7+,8+/m1/s1
InChIKeyWCPZBCHUBBKRPD-HPIVUBFCSA-N
MW246.19 g/mol
LogP-1.94
Rot. Bonds2

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one (PubChem CID 118004823) has the molecular formula C9H11FN2O5 and a molecular weight of 246.19 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one
PubChem CID118004823
Molecular FormulaC9H11FN2O5
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one
SMILESO=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(F)[nH]1
InChIInChI=1S/C9H11FN2O5/c10-9-5(11-1-4(14)12-9)8-7(16)6(15)3(2-13)17-8/h1,3,6-8,13,15-16H,2H2,(H,12,14)/t3-,6?,7+,8+/m1/s1
InChIKeyWCPZBCHUBBKRPD-HPIVUBFCSA-N
XLogP-1.94
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one (CID 118004823) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one is O=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(F)[nH]1.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one?
The InChIKey is WCPZBCHUBBKRPD-HPIVUBFCSA-N. The full InChI is InChI=1S/C9H11FN2O5/c10-9-5(11-1-4(14)12-9)8-7(16)6(15)3(2-13)17-8/h1,3,6-8,13,15-16H,2H2,(H,12,14)/t3-,6?,7+,8+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one has a molecular weight of 246.19 g/mol, XLogP of -1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-1H-pyrazin-2-one is sourced from PubChem (CID 118004823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).