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

C21H26N2O12S2 — CID 102413502

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

[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 102413502) has the molecular formula C21H26N2O12S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
• PubChem CID: 102413502
• Molecular Formula: C21H26N2O12S2
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.09
• IUPAC Name: [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](C(COS(C)(=O)=O)OS(C)(=O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H26N2O12S2/c1-13(24)33-19-18(31-11-14-7-5-4-6-8-14)17(15(35-37(3,29)30)12-32-36(2,27)28)34-20(19)23-10-9-16(25)22-21(23)26/h4-10,15,17-20H,11-12H2,1-3H3,(H,22,25,26)/t15?,17-,18-,19-,20-/m1/s1
• InChIKey: LLJHITJAPOADCZ-HYWOXHDXSA-N
• XLogP: -0.73
• TPSA: 186.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 102413502) is [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](C(COS(C)(=O)=O)OS(C)(=O)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?

The InChIKey is LLJHITJAPOADCZ-HYWOXHDXSA-N. The full InChI is InChI=1S/C21H26N2O12S2/c1-13(24)33-19-18(31-11-14-7-5-4-6-8-14)17(15(35-37(3,29)30)12-32-36(2,27)28)34-20(19)23-10-9-16(25)22-21(23)26/h4-10,15,17-20H,11-12H2,1-3H3,(H,22,25,26)/t15?,17-,18-,19-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?

[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-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,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 102413502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).