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

C31H32N2O7 — CID 10674089

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

1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10674089) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10674089
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-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]([C@H](C)O)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H32N2O7/c1-20(34)27-28(36)25(40-29(27)33-18-17-26(35)32-30(33)37)19-39-31(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-18,20,25,27-29,34,36H,19H2,1-2H3,(H,32,35,37)/t20-,25+,27+,28+,29+/m0/s1
• InChIKey: JZBJSFXXMRAYBY-FFUBYKQVSA-N
• XLogP: 2.81
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.81
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,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 10674089) is 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-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]([C@H](C)O)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is JZBJSFXXMRAYBY-FFUBYKQVSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-20(34)27-28(36)25(40-29(27)33-18-17-26(35)32-30(33)37)19-39-31(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-18,20,25,27-29,34,36H,19H2,1-2H3,(H,32,35,37)/t20-,25+,27+,28+,29+/m0/s1.

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

1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 544.60 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10674089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).