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

C37H34N2O9 — CID 23257701

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione (PubChem CID 23257701) has the molecular formula C37H34N2O9 and a molecular weight of 650.68 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
• PubChem CID: 23257701
• Molecular Formula: C37H34N2O9
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.23
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
• SMILES: COc1ccc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)[C@@H](O)[C@H]3O)c2=O)cc1
• InChI: InChI=1S/C37H34N2O9/c1-45-28-17-13-24(14-18-28)34(43)39-31(40)21-22-38(36(39)44)35-33(42)32(41)30(48-35)23-47-37(25-9-5-3-6-10-25,26-11-7-4-8-12-26)27-15-19-29(46-2)20-16-27/h3-22,30,32-33,35,41-42H,23H2,1-2H3/t30-,32-,33-,35-/m1/s1
• InChIKey: LMDFPHSECBECCC-NHASGABXSA-N
• XLogP: 3.34
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione (CID 23257701) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione is COc1ccc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)[C@@H](O)[C@H]3O)c2=O)cc1.

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

The InChIKey is LMDFPHSECBECCC-NHASGABXSA-N. The full InChI is InChI=1S/C37H34N2O9/c1-45-28-17-13-24(14-18-28)34(43)39-31(40)21-22-38(36(39)44)35-33(42)32(41)30(48-35)23-47-37(25-9-5-3-6-10-25,26-11-7-4-8-12-26)27-15-19-29(46-2)20-16-27/h3-22,30,32-33,35,41-42H,23H2,1-2H3/t30-,32-,33-,35-/m1/s1.

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione has a molecular weight of 650.68 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 23257701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).