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

C22H28N2O12S2 — CID 175155742

IUPAC[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28N2O12S2/c1-14-10-24(21(27)23-19(14)26)20-17(35-15(2)25)18(32-11-16-8-6-5-7-9-16)22(36-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20+/m1/s1
InChIKeyKQYCWEFAOAPBNM-HBFSDRIKSA-N
MW576.60 g/mol
LogP-0.42
Rot. Bonds11

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

[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 175155742) has the molecular formula C22H28N2O12S2 and a molecular weight of 576.60 g/mol. Its IUPAC name is [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID175155742
Molecular FormulaC22H28N2O12S2
Molecular Weight576.60 g/mol
Exact Mass576.11
IUPAC Name[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28N2O12S2/c1-14-10-24(21(27)23-19(14)26)20-17(35-15(2)25)18(32-11-16-8-6-5-7-9-16)22(36-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20+/m1/s1
InChIKeyKQYCWEFAOAPBNM-HBFSDRIKSA-N
XLogP-0.42
TPSA186.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
[(3S,4R,5R)-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11049983
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484
[(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,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 175155742) is [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is KQYCWEFAOAPBNM-HBFSDRIKSA-N. The full InChI is InChI=1S/C22H28N2O12S2/c1-14-10-24(21(27)23-19(14)26)20-17(35-15(2)25)18(32-11-16-8-6-5-7-9-16)22(36-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20+/m1/s1.
What are the key properties of [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 576.60 g/mol, XLogP of -0.42, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 175155742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).