1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

C31H30N2O5S2 — CID 14887997

About 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (PubChem CID 14887997) has the molecular formula C31H30N2O5S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
• PubChem CID: 14887997
• Molecular Formula: C31H30N2O5S2
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.16
• IUPAC Name: 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@H]2C=C(SCCS)[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H30N2O5S2/c1-36-25-14-12-24(13-15-25)31(22-8-4-2-5-9-22,23-10-6-3-7-11-23)37-21-26-20-27(40-19-18-39)29(38-26)33-17-16-28(34)32-30(33)35/h2-17,20,26,29,39H,18-19,21H2,1H3,(H,32,34,35)/t26-,29+/m0/s1
• InChIKey: YXRLYOILQZERAU-LITSAYRRSA-N
• XLogP: 5.00
• TPSA: 82.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (CID 14887997) is 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@@H]2C=C(SCCS)[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?

The InChIKey is YXRLYOILQZERAU-LITSAYRRSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-36-25-14-12-24(13-15-25)31(22-8-4-2-5-9-22,23-10-6-3-7-11-23)37-21-26-20-27(40-19-18-39)29(38-26)33-17-16-28(34)32-30(33)35/h2-17,20,26,29,39H,18-19,21H2,1H3,(H,32,34,35)/t26-,29+/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?

1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione has a molecular weight of 574.72 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 14887997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).