[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C26H27ClN2O7 — CID 170172916

IUPAC[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@](C)(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O7/c1-17(30)35-21-22(34-15-19-11-7-4-8-12-19)26(2,16-33-14-18-9-5-3-6-10-18)36-24(21)29-13-20(27)23(31)28-25(29)32/h3-13,21-22,24H,14-16H2,1-2H3,(H,28,31,32)/t21-,22+,24-,26-/m1/s1
InChIKeyFKZQDYOUWQQXKO-MWXBQQNOSA-N
MW514.96 g/mol
LogP3.21
Rot. Bonds9

About [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 170172916) has the molecular formula C26H27ClN2O7 and a molecular weight of 514.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID170172916
Molecular FormulaC26H27ClN2O7
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@](C)(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O7/c1-17(30)35-21-22(34-15-19-11-7-4-8-12-19)26(2,16-33-14-18-9-5-3-6-10-18)36-24(21)29-13-20(27)23(31)28-25(29)32/h3-13,21-22,24H,14-16H2,1-2H3,(H,28,31,32)/t21-,22+,24-,26-/m1/s1
InChIKeyFKZQDYOUWQQXKO-MWXBQQNOSA-N
XLogP3.21
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
CID 123841413
CID 123841413
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172500
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 170172916) is [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@](C)(COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is FKZQDYOUWQQXKO-MWXBQQNOSA-N. The full InChI is InChI=1S/C26H27ClN2O7/c1-17(30)35-21-22(34-15-19-11-7-4-8-12-19)26(2,16-33-14-18-9-5-3-6-10-18)36-24(21)29-13-20(27)23(31)28-25(29)32/h3-13,21-22,24H,14-16H2,1-2H3,(H,28,31,32)/t21-,22+,24-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 514.96 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 170172916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).