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

C17H17FN2O7 — CID 127027932

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIInChI=1S/C17H17FN2O7/c1-25-10-4-2-9(3-5-10)16(23)27-12-6-14(26-13(12)8-21)20-7-11(18)15(22)19-17(20)24/h2-5,7,12-14,21H,6,8H2,1H3,(H,19,22,24)/t12-,13+,14+/m0/s1
InChIKeyFQPVJRDHGMKKQS-BFHYXJOUSA-N
MW380.33 g/mol
LogP0.19
Rot. Bonds5

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

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate (PubChem CID 127027932) has the molecular formula C17H17FN2O7 and a molecular weight of 380.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate
PubChem CID127027932
Molecular FormulaC17H17FN2O7
Molecular Weight380.33 g/mol
Exact Mass380.10
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIInChI=1S/C17H17FN2O7/c1-25-10-4-2-9(3-5-10)16(23)27-12-6-14(26-13(12)8-21)20-7-11(18)15(22)19-17(20)24/h2-5,7,12-14,21H,6,8H2,1H3,(H,19,22,24)/t12-,13+,14+/m0/s1
InChIKeyFQPVJRDHGMKKQS-BFHYXJOUSA-N
XLogP0.19
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

Kipukasin H
CID 23786324
Thymidine, 3'-benzoate
CID 11035380
Kipukasin A
CID 23624765
kipukasin E
CID 23624918
Kipukasin B
CID 23624920
kipukasin D
CID 23624921
Benzoic acid [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl ester
CID 2998527
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-[4-[4-(trifluoromethoxy)phenyl]buta-1,3-diynyl]pyrimidine-2,4-dione
CID 60167325
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate
CID 127027931
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 127028855
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(phenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 145987156
kipukasin C
CID 23624917

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate (CID 127027932) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate?
The InChIKey is FQPVJRDHGMKKQS-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H17FN2O7/c1-25-10-4-2-9(3-5-10)16(23)27-12-6-14(26-13(12)8-21)20-7-11(18)15(22)19-17(20)24/h2-5,7,12-14,21H,6,8H2,1H3,(H,19,22,24)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate has a molecular weight of 380.33 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 127027932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).