ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

C12H15FN2O7 — CID 52951013

IUPACethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H15FN2O7/c1-2-21-11(19)5-3-7(17)14-12(20)15(5)10-8(13)9(18)6(4-16)22-10/h3,6,8-10,16,18H,2,4H2,1H3,(H,14,17,20)/t6-,8-,9-,10-/m1/s1
InChIKeyUEYCTPJRTCGZHC-PEBGCTIMSA-N
MW318.26 g/mol
LogP-1.70
Rot. Bonds4

About ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 52951013) has the molecular formula C12H15FN2O7 and a molecular weight of 318.26 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
PubChem CID52951013
Molecular FormulaC12H15FN2O7
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Nameethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H15FN2O7/c1-2-21-11(19)5-3-7(17)14-12(20)15(5)10-8(13)9(18)6(4-16)22-10/h3,6,8-10,16,18H,2,4H2,1H3,(H,14,17,20)/t6-,8-,9-,10-/m1/s1
InChIKeyUEYCTPJRTCGZHC-PEBGCTIMSA-N
XLogP-1.70
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
CID 52951010
1-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;ethyl 3-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidine-4-carboxylate;ethyl 3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 91467792
ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
CID 46876696
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
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
CID 23259432
3-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 158907779

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (CID 52951013) is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is CCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F.
What is the InChIKey of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is UEYCTPJRTCGZHC-PEBGCTIMSA-N. The full InChI is InChI=1S/C12H15FN2O7/c1-2-21-11(19)5-3-7(17)14-12(20)15(5)10-8(13)9(18)6(4-16)22-10/h3,6,8-10,16,18H,2,4H2,1H3,(H,14,17,20)/t6-,8-,9-,10-/m1/s1.
What are the key properties of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 318.26 g/mol, XLogP of -1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 52951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).