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

C21H26N2O12S2 — CID 89183407

IUPAC[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26N2O12S2/c1-14(24)34-17-18(31-11-15-7-5-4-6-8-15)21(12-32-36(2,27)28,13-33-37(3,29)30)35-19(17)23-10-9-16(25)22-20(23)26/h4-10,17-19H,11-13H2,1-3H3,(H,22,25,26)/t17-,18-,19-/m1/s1
InChIKeyIGOFIMADSJPXNI-GUDVDZBRSA-N
MW562.58 g/mol
LogP-0.73
Rot. Bonds11

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

[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 89183407) has the molecular formula C21H26N2O12S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID89183407
Molecular FormulaC21H26N2O12S2
Molecular Weight562.58 g/mol
Exact Mass562.09
IUPAC Name[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26N2O12S2/c1-14(24)34-17-18(31-11-15-7-5-4-6-8-15)21(12-32-36(2,27)28,13-33-37(3,29)30)35-19(17)23-10-9-16(25)22-20(23)26/h4-10,17-19H,11-13H2,1-3H3,(H,22,25,26)/t17-,18-,19-/m1/s1
InChIKeyIGOFIMADSJPXNI-GUDVDZBRSA-N
XLogP-0.73
TPSA186.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 5-0.73
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

[(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,9S)-3-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-1-oxaspiro[4.4]non-6-en-9-yl] acetate
CID 134833669
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
CID 72714145
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
[(1R,2'R,3'R,4'R,5S,6S)-7-benzyl-2'-(2,4-dioxopyrimidin-1-yl)-4'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-oxolane]-3'-yl] acetate
CID 23582918
[(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)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87879168
[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89474142

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 89183407) is [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is IGOFIMADSJPXNI-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H26N2O12S2/c1-14(24)34-17-18(31-11-15-7-5-4-6-8-15)21(12-32-36(2,27)28,13-33-37(3,29)30)35-19(17)23-10-9-16(25)22-20(23)26/h4-10,17-19H,11-13H2,1-3H3,(H,22,25,26)/t17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 562.58 g/mol, XLogP of -0.73, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 89183407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).