[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate

C19H21FN2O7 — CID 10136124

IUPAC[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)c(C)c1
InChIInChI=1S/C19H21FN2O7/c1-8-4-9(2)13(10(3)5-8)18(26)28-7-12-14(23)15(24)17(29-12)22-6-11(20)16(25)21-19(22)27/h4-6,12,14-15,17,23-24H,7H2,1-3H3,(H,21,25,27)
InChIKeySDODMGVWRPPKSQ-UHFFFAOYSA-N
MW408.38 g/mol
LogP0.08
Rot. Bonds4

About [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 10136124) has the molecular formula C19H21FN2O7 and a molecular weight of 408.38 g/mol. Its IUPAC name is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID10136124
Molecular FormulaC19H21FN2O7
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)c(C)c1
InChIInChI=1S/C19H21FN2O7/c1-8-4-9(2)13(10(3)5-8)18(26)28-7-12-14(23)15(24)17(29-12)22-6-11(20)16(25)21-19(22)27/h4-6,12,14-15,17,23-24H,7H2,1-3H3,(H,21,25,27)
InChIKeySDODMGVWRPPKSQ-UHFFFAOYSA-N
XLogP0.08
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate with MolForge

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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 3,4,5-trimethoxybenzoate
CID 21185496
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(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
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
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
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637335
butyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 168664872

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate (CID 10136124) is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)C(O)C2O)c(C)c1.
What is the InChIKey of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is SDODMGVWRPPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O7/c1-8-4-9(2)13(10(3)5-8)18(26)28-7-12-14(23)15(24)17(29-12)22-6-11(20)16(25)21-19(22)27/h4-6,12,14-15,17,23-24H,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 2,4,6-trimethylbenzoate?
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 408.38 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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 2,4,6-trimethylbenzoate is sourced from PubChem (CID 10136124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).