[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate

C15H18FN3O6 — CID 69463751

IUPAC[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate
SMILESCCC(OC(C)=O)C(=O)C(O)[C@@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C15H18FN3O6/c1-3-9(24-7(2)20)12(21)13(22)10-4-5-11(25-10)19-6-8(16)14(17)18-15(19)23/h4-6,9-11,13,22H,3H2,1-2H3,(H2,17,18,23)/t9?,10-,11+,13?/m0/s1
InChIKeyJYBCMQNKWMWMDB-PCQVFGIUSA-N
MW355.32 g/mol
LogP-0.31
Rot. Bonds6

About [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate

[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate (PubChem CID 69463751) has the molecular formula C15H18FN3O6 and a molecular weight of 355.32 g/mol. Its IUPAC name is [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate.

Molecular Properties

Compound Name[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate
PubChem CID69463751
Molecular FormulaC15H18FN3O6
Molecular Weight355.32 g/mol
Exact Mass355.12
IUPAC Name[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate
SMILESCCC(OC(C)=O)C(=O)C(O)[C@@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C15H18FN3O6/c1-3-9(24-7(2)20)12(21)13(22)10-4-5-11(25-10)19-6-8(16)14(17)18-15(19)23/h4-6,9-11,13,22H,3H2,1-2H3,(H2,17,18,23)/t9?,10-,11+,13?/m0/s1
InChIKeyJYBCMQNKWMWMDB-PCQVFGIUSA-N
XLogP-0.31
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(prop-1-en-2-yloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate;propane
CID 171628809
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-[2-(4-chlorophenyl)-2-oxoethyl]oxolan-3-yl] acetate
CID 67744349
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 23588775
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate?
The IUPAC name of [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate (CID 69463751) is [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate.
What is the SMILES notation for [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate?
The canonical SMILES for [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate is CCC(OC(C)=O)C(=O)C(O)[C@@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate?
The InChIKey is JYBCMQNKWMWMDB-PCQVFGIUSA-N. The full InChI is InChI=1S/C15H18FN3O6/c1-3-9(24-7(2)20)12(21)13(22)10-4-5-11(25-10)19-6-8(16)14(17)18-15(19)23/h4-6,9-11,13,22H,3H2,1-2H3,(H2,17,18,23)/t9?,10-,11+,13?/m0/s1.
What are the key properties of [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate?
[1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate has a molecular weight of 355.32 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1-hydroxy-2-oxopentan-3-yl] acetate is sourced from PubChem (CID 69463751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).