1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate

C18H27FN2O7 — CID 67846483

IUPAC1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate
SMILESCCCCCCC(=O)OC(C)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C18H27FN2O7/c1-3-4-5-6-7-16(24)27-11(2)21-17(25)12(19)9-20(18(21)26)15-8-13(23)14(10-22)28-15/h9,11,13-15,22-23H,3-8,10H2,1-2H3/t11?,13-,14+,15+/m0/s1
InChIKeyPGJWGXKPUPKZSA-VXTPIPQJSA-N
MW402.42 g/mol
LogP0.82
Rot. Bonds9

About 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate

1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate (PubChem CID 67846483) has the molecular formula C18H27FN2O7 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate.

Molecular Properties

Compound Name1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate
PubChem CID67846483
Molecular FormulaC18H27FN2O7
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate
SMILESCCCCCCC(=O)OC(C)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C18H27FN2O7/c1-3-4-5-6-7-16(24)27-11(2)21-17(25)12(19)9-20(18(21)26)15-8-13(23)14(10-22)28-15/h9,11,13-15,22-23H,3-8,10H2,1-2H3/t11?,13-,14+,15+/m0/s1
InChIKeyPGJWGXKPUPKZSA-VXTPIPQJSA-N
XLogP0.82
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide
CID 102505733
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
5-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methoxyamino)pyrimidin-2-one
CID 174063487

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate?
The IUPAC name of 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate (CID 67846483) is 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate.
What is the SMILES notation for 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate?
The canonical SMILES for 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate is CCCCCCC(=O)OC(C)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate?
The InChIKey is PGJWGXKPUPKZSA-VXTPIPQJSA-N. The full InChI is InChI=1S/C18H27FN2O7/c1-3-4-5-6-7-16(24)27-11(2)21-17(25)12(19)9-20(18(21)26)15-8-13(23)14(10-22)28-15/h9,11,13-15,22-23H,3-8,10H2,1-2H3/t11?,13-,14+,15+/m0/s1.
What are the key properties of 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate?
1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate has a molecular weight of 402.42 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate is sourced from PubChem (CID 67846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).