1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C13H12FN5O4 — CID 59968629

IUPAC1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)CC1O
InChIInChI=1S/C13H12FN5O4/c1-2-13(5-20)9(21)3-10(23-13)18-4-8(14)11(17-12(18)22)19-7-15-6-16-19/h1,4,6-7,9-10,20-21H,3,5H2/t9?,10-,13-/m1/s1
InChIKeyCSHJCNNKWOSUCU-SVLLLCHKSA-N
MW321.27 g/mol
LogP-1.39
Rot. Bonds3

About 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 59968629) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID59968629
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)CC1O
InChIInChI=1S/C13H12FN5O4/c1-2-13(5-20)9(21)3-10(23-13)18-4-8(14)11(17-12(18)22)19-7-15-6-16-19/h1,4,6-7,9-10,20-21H,3,5H2/t9?,10-,13-/m1/s1
InChIKeyCSHJCNNKWOSUCU-SVLLLCHKSA-N
XLogP-1.39
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 59968629) is 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is C#C[C@]1(CO)O[C@@H](n2cc(F)c(-n3cncn3)nc2=O)CC1O.
What is the InChIKey of 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is CSHJCNNKWOSUCU-SVLLLCHKSA-N. The full InChI is InChI=1S/C13H12FN5O4/c1-2-13(5-20)9(21)3-10(23-13)18-4-8(14)11(17-12(18)22)19-7-15-6-16-19/h1,4,6-7,9-10,20-21H,3,5H2/t9?,10-,13-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 321.27 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 59968629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).