4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one

C32H31N3O6 — CID 72736820

About 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one (PubChem CID 72736820) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one
• PubChem CID: 72736820
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one
• SMILES: C#Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)nc1N
• InChI: InChI=1S/C32H31N3O6/c1-4-21-19-35(31(37)34-30(21)33)29-18-27(36)28(41-29)20-40-32(22-8-6-5-7-9-22,23-10-14-25(38-2)15-11-23)24-12-16-26(39-3)17-13-24/h1,5-17,19,27-29,36H,18,20H2,2-3H3,(H2,33,34,37)/t27-,28+,29+/m0/s1
• InChIKey: HBKIAVHUQNHTQF-ZGIBFIJWSA-N
• XLogP: 3.48
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one (CID 72736820) is 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one is C#Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)nc1N.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one?

The InChIKey is HBKIAVHUQNHTQF-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-4-21-19-35(31(37)34-30(21)33)29-18-27(36)28(41-29)20-40-32(22-8-6-5-7-9-22,23-10-14-25(38-2)15-11-23)24-12-16-26(39-3)17-13-24/h1,5-17,19,27-29,36H,18,20H2,2-3H3,(H2,33,34,37)/t27-,28+,29+/m0/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one has a molecular weight of 553.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one is sourced from PubChem (CID 72736820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).