4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H12FN3O4 — CID 514805

IUPAC4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C11H12FN3O4/c1-2-5-3-15(11(18)14-9(5)13)10-7(12)8(17)6(4-16)19-10/h1,3,6-8,10,16-17H,4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1
InChIKeyNJJYCPXWFZQVEP-IBCQBUCCSA-N
MW269.23 g/mol
LogP-1.60
Rot. Bonds2

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

4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 514805) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID514805
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C11H12FN3O4/c1-2-5-3-15(11(18)14-9(5)13)10-7(12)8(17)6(4-16)19-10/h1,3,6-8,10,16-17H,4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1
InChIKeyNJJYCPXWFZQVEP-IBCQBUCCSA-N
XLogP-1.60
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638295
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 514805) is 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N.
What is the InChIKey of 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is NJJYCPXWFZQVEP-IBCQBUCCSA-N. The full InChI is InChI=1S/C11H12FN3O4/c1-2-5-3-15(11(18)14-9(5)13)10-7(12)8(17)6(4-16)19-10/h1,3,6-8,10,16-17H,4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1.
What are the key properties of 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 269.23 g/mol, XLogP of -1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 514805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).