[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate

C19H21FN2O10 — CID 21185496

IUPAC[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)cc(OC)c1OC
InChIInChI=1S/C19H21FN2O10/c1-28-10-4-8(5-11(29-2)15(10)30-3)18(26)31-7-12-13(23)14(24)17(32-12)22-6-9(20)16(25)21-19(22)27/h4-6,12-14,17,23-24H,7H2,1-3H3,(H,21,25,27)
InChIKeyPECLFLQJYLYLBZ-UHFFFAOYSA-N
MW456.38 g/mol
LogP-0.82
Rot. Bonds7

About [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate (PubChem CID 21185496) has the molecular formula C19H21FN2O10 and a molecular weight of 456.38 g/mol. Its IUPAC name is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID21185496
Molecular FormulaC19H21FN2O10
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)cc(OC)c1OC
InChIInChI=1S/C19H21FN2O10/c1-28-10-4-8(5-11(29-2)15(10)30-3)18(26)31-7-12-13(23)14(24)17(32-12)22-6-9(20)16(25)21-19(22)27/h4-6,12-14,17,23-24H,7H2,1-3H3,(H,21,25,27)
InChIKeyPECLFLQJYLYLBZ-UHFFFAOYSA-N
XLogP-0.82
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,6-dimethoxybenzoate
CID 57307799
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 10136124
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate
CID 20632020
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 14539823
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
2-aminoacetic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67362589
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 89486764

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate (CID 21185496) is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)cc(OC)c1OC.
What is the InChIKey of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate?
The InChIKey is PECLFLQJYLYLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O10/c1-28-10-4-8(5-11(29-2)15(10)30-3)18(26)31-7-12-13(23)14(24)17(32-12)22-6-9(20)16(25)21-19(22)27/h4-6,12-14,17,23-24H,7H2,1-3H3,(H,21,25,27).
What are the key properties of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate?
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate has a molecular weight of 456.38 g/mol, XLogP of -0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 21185496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).