[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate

C21H22N2O9 — CID 11123163

IUPAC[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@H]2COC(=O)O2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N2O9/c1-11-8-23(20(26)22-18(11)25)19-17(30-12(2)24)16(28-9-13-6-4-3-5-7-13)15(32-19)14-10-29-21(27)31-14/h3-8,14-17,19H,9-10H2,1-2H3,(H,22,25,26)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyVITCBSUDJLTJMB-OGJJZOIMSA-N
MW446.41 g/mol
LogP0.79
Rot. Bonds6

About [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 11123163) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID11123163
Molecular FormulaC21H22N2O9
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@H]2COC(=O)O2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N2O9/c1-11-8-23(20(26)22-18(11)25)19-17(30-12(2)24)16(28-9-13-6-4-3-5-7-13)15(32-19)14-10-29-21(27)31-14/h3-8,14-17,19H,9-10H2,1-2H3,(H,22,25,26)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyVITCBSUDJLTJMB-OGJJZOIMSA-N
XLogP0.79
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 101003997
[(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,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 11204782
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 11123163) is [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@H]2COC(=O)O2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is VITCBSUDJLTJMB-OGJJZOIMSA-N. The full InChI is InChI=1S/C21H22N2O9/c1-11-8-23(20(26)22-18(11)25)19-17(30-12(2)24)16(28-9-13-6-4-3-5-7-13)15(32-19)14-10-29-21(27)31-14/h3-8,14-17,19H,9-10H2,1-2H3,(H,22,25,26)/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 446.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 11123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).