6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one

C12H15F2N3O4 — CID 145393166

IUPAC6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one
SMILESC#CC1(F)[C@@H](O)[C@@H]([C@H](C)O)O[C@H]1N1C=C(F)C(N)NC1=O
InChIInChI=1S/C12H15F2N3O4/c1-3-12(14)8(19)7(5(2)18)21-10(12)17-4-6(13)9(15)16-11(17)20/h1,4-5,7-10,18-19H,15H2,2H3,(H,16,20)/t5-,7+,8-,9?,10+,12?/m0/s1
InChIKeyMKEAGJGSUVJXEI-KNCVDLKRSA-N
MW303.27 g/mol
LogP-1.08
Rot. Bonds2

About 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one

6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one (PubChem CID 145393166) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one
PubChem CID145393166
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one
SMILESC#CC1(F)[C@@H](O)[C@@H]([C@H](C)O)O[C@H]1N1C=C(F)C(N)NC1=O
InChIInChI=1S/C12H15F2N3O4/c1-3-12(14)8(19)7(5(2)18)21-10(12)17-4-6(13)9(15)16-11(17)20/h1,4-5,7-10,18-19H,15H2,2H3,(H,16,20)/t5-,7+,8-,9?,10+,12?/m0/s1
InChIKeyMKEAGJGSUVJXEI-KNCVDLKRSA-N
XLogP-1.08
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one (CID 145393166) is 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one is C#CC1(F)[C@@H](O)[C@@H]([C@H](C)O)O[C@H]1N1C=C(F)C(N)NC1=O.
What is the InChIKey of 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one?
The InChIKey is MKEAGJGSUVJXEI-KNCVDLKRSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-3-12(14)8(19)7(5(2)18)21-10(12)17-4-6(13)9(15)16-11(17)20/h1,4-5,7-10,18-19H,15H2,2H3,(H,16,20)/t5-,7+,8-,9?,10+,12?/m0/s1.
What are the key properties of 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one?
6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one has a molecular weight of 303.27 g/mol, XLogP of -1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 145393166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).