[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate

C19H27FN2O9 — CID 139668027

IUPAC[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate
SMILESCCCCOC(C)CC(=O)OC(=O)C[C@]1(n2cc(F)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H27FN2O9/c1-3-4-5-29-11(2)6-15(25)30-16(26)8-19(7-13(24)14(10-23)31-19)22-9-12(20)17(27)21-18(22)28/h9,11,13-14,23-24H,3-8,10H2,1-2H3,(H,21,27,28)/t11?,13-,14+,19-/m0/s1
InChIKeyWIEZUDNQFVRJFX-ZKNQBMDYSA-N
MW446.43 g/mol
LogP-0.47
Rot. Bonds10

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

[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate (PubChem CID 139668027) has the molecular formula C19H27FN2O9 and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate.

Molecular Properties

Compound Name[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate
PubChem CID139668027
Molecular FormulaC19H27FN2O9
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate
SMILESCCCCOC(C)CC(=O)OC(=O)C[C@]1(n2cc(F)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H27FN2O9/c1-3-4-5-29-11(2)6-15(25)30-16(26)8-19(7-13(24)14(10-23)31-19)22-9-12(20)17(27)21-18(22)28/h9,11,13-14,23-24H,3-8,10H2,1-2H3,(H,21,27,28)/t11?,13-,14+,19-/m0/s1
InChIKeyWIEZUDNQFVRJFX-ZKNQBMDYSA-N
XLogP-0.47
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 170692702
(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674778
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate?
The IUPAC name of [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate (CID 139668027) is [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate.
What is the SMILES notation for [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate?
The canonical SMILES for [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate is CCCCOC(C)CC(=O)OC(=O)C[C@]1(n2cc(F)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate?
The InChIKey is WIEZUDNQFVRJFX-ZKNQBMDYSA-N. The full InChI is InChI=1S/C19H27FN2O9/c1-3-4-5-29-11(2)6-15(25)30-16(26)8-19(7-13(24)14(10-23)31-19)22-9-12(20)17(27)21-18(22)28/h9,11,13-14,23-24H,3-8,10H2,1-2H3,(H,21,27,28)/t11?,13-,14+,19-/m0/s1.
What are the key properties of [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate?
[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate has a molecular weight of 446.43 g/mol, XLogP of -0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate is sourced from PubChem (CID 139668027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).