ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

C22H31FN2O9 — CID 52952607

IUPACethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@H]1F
InChIInChI=1S/C22H31FN2O9/c1-2-29-21(27)13-11-15(26)24-22(28)25(13)20-18(23)19(34-17-8-4-6-10-31-17)14(33-20)12-32-16-7-3-5-9-30-16/h11,14,16-20H,2-10,12H2,1H3,(H,24,26,28)/t14-,16?,17?,18-,19-,20-/m1/s1
InChIKeyOGHSPRBZYKCCJQ-QSRIGHNBSA-N
MW486.49 g/mol
LogP1.40
Rot. Bonds8

About ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 52952607) has the molecular formula C22H31FN2O9 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
PubChem CID52952607
Molecular FormulaC22H31FN2O9
Molecular Weight486.49 g/mol
Exact Mass486.20
IUPAC Nameethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@H]1F
InChIInChI=1S/C22H31FN2O9/c1-2-29-21(27)13-11-15(26)24-22(28)25(13)20-18(23)19(34-17-8-4-6-10-31-17)14(33-20)12-32-16-7-3-5-9-30-16/h11,14,16-20H,2-10,12H2,1H3,(H,24,26,28)/t14-,16?,17?,18-,19-,20-/m1/s1
InChIKeyOGHSPRBZYKCCJQ-QSRIGHNBSA-N
XLogP1.40
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 52951013
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10409486
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10626441
4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23518324
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)oxolan-3-yl] naphthalen-1-yl hydrogen phosphate
CID 70423813
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene
CID 156579697
3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796569
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 12043203

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (CID 52952607) is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is CCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@H]1F.
What is the InChIKey of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is OGHSPRBZYKCCJQ-QSRIGHNBSA-N. The full InChI is InChI=1S/C22H31FN2O9/c1-2-29-21(27)13-11-15(26)24-22(28)25(13)20-18(23)19(34-17-8-4-6-10-31-17)14(33-20)12-32-16-7-3-5-9-30-16/h11,14,16-20H,2-10,12H2,1H3,(H,24,26,28)/t14-,16?,17?,18-,19-,20-/m1/s1.
What are the key properties of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 52952607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).