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

C29H28N2O7 — CID 51689230

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

1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 51689230) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 51689230
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H28N2O7/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-23-25(33)26(34)27(38-23)31-17-16-24(32)30-28(31)35/h2-17,23,25-27,33-34H,18H2,1H3,(H,30,32,35)/t23-,25-,26-,27+/m0/s1
• InChIKey: PGJCOEJMNUARCI-PGXSJUQOSA-N
• XLogP: 2.17
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 51689230) is 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

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

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

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

The InChIKey is PGJCOEJMNUARCI-PGXSJUQOSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-23-25(33)26(34)27(38-23)31-17-16-24(32)30-28(31)35/h2-17,23,25-27,33-34H,18H2,1H3,(H,30,32,35)/t23-,25-,26-,27+/m0/s1.

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

1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 516.55 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 51689230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).