1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one

C31H33N3O7 — CID 68542164

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one (PubChem CID 68542164) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
• PubChem CID: 68542164
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
• SMILES: COc1ccc(C(Nc2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H33N3O7/c1-38-23-10-4-20(5-11-23)31(21-6-12-24(39-2)13-7-21,22-8-14-25(40-3)15-9-22)33-28-16-17-34(30(37)32-28)29-18-26(36)27(19-35)41-29/h4-17,26-27,29,35-36H,18-19H2,1-3H3,(H,32,33,37)/t26-,27+,29+/m0/s1
• InChIKey: FREGDEUZNUQMCC-YIKNKFAXSA-N
• XLogP: 3.31
• TPSA: 124.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one (CID 68542164) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one is COc1ccc(C(Nc2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?

The InChIKey is FREGDEUZNUQMCC-YIKNKFAXSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-38-23-10-4-20(5-11-23)31(21-6-12-24(39-2)13-7-21,22-8-14-25(40-3)15-9-22)33-28-16-17-34(30(37)32-28)29-18-26(36)27(19-35)41-29/h4-17,26-27,29,35-36H,18-19H2,1-3H3,(H,32,33,37)/t26-,27+,29+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one has a molecular weight of 559.62 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 68542164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).