[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate

C12H15FN6O5 — CID 174013427

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate
SMILES[N-]=[N+]=NCCC(=O)OC1C(F)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C12H15FN6O5/c13-9-10(24-8(21)1-3-16-18-15)6(5-20)23-11(9)19-4-2-7(14)17-12(19)22/h2,4,6,9-11,20H,1,3,5H2,(H2,14,17,22)/t6-,9?,10?,11-/m1/s1
InChIKeyFSZFRNZKBYKASO-XLMFWOJCSA-N
MW342.29 g/mol
LogP-0.33
Rot. Bonds6

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate (PubChem CID 174013427) has the molecular formula C12H15FN6O5 and a molecular weight of 342.29 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate
PubChem CID174013427
Molecular FormulaC12H15FN6O5
Molecular Weight342.29 g/mol
Exact Mass342.11
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate
SMILES[N-]=[N+]=NCCC(=O)OC1C(F)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C12H15FN6O5/c13-9-10(24-8(21)1-3-16-18-15)6(5-20)23-11(9)19-4-2-7(14)17-12(19)22/h2,4,6,9-11,20H,1,3,5H2,(H2,14,17,22)/t6-,9?,10?,11-/m1/s1
InChIKeyFSZFRNZKBYKASO-XLMFWOJCSA-N
XLogP-0.33
TPSA165.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,3S,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] 3-azidopropanoate;[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate;tert-butyl-chloro-diphenylsilane;oxolane;tetrahydrofluoride
CID 160566844
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate (CID 174013427) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate is [N-]=[N+]=NCCC(=O)OC1C(F)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate?
The InChIKey is FSZFRNZKBYKASO-XLMFWOJCSA-N. The full InChI is InChI=1S/C12H15FN6O5/c13-9-10(24-8(21)1-3-16-18-15)6(5-20)23-11(9)19-4-2-7(14)17-12(19)22/h2,4,6,9-11,20H,1,3,5H2,(H2,14,17,22)/t6-,9?,10?,11-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate has a molecular weight of 342.29 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 3-azidopropanoate is sourced from PubChem (CID 174013427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).