4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one

C21H37N3O5 — CID 153457446

About 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 153457446) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one
• PubChem CID: 153457446
• Molecular Formula: C21H37N3O5
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.27
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one
• SMILES: COCCOC1[C@@H](OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cc(C)c(N)nc1=O
• InChI: InChI=1S/C21H37N3O5/c1-13-12-24(19(25)23-17(13)22)18-16(27-10-9-26-8)15(29-21(5,6)7)14(28-18)11-20(2,3)4/h12,14-16,18H,9-11H2,1-8H3,(H2,22,23,25)/t14-,15+,16?,18-/m1/s1
• InChIKey: SOXJSIXVIJMPSX-IXEWLPCDSA-N
• XLogP: 2.68
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one (CID 153457446) is 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one is COCCOC1[C@@H](OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cc(C)c(N)nc1=O.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one?

The InChIKey is SOXJSIXVIJMPSX-IXEWLPCDSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-13-12-24(19(25)23-17(13)22)18-16(27-10-9-26-8)15(29-21(5,6)7)14(28-18)11-20(2,3)4/h12,14-16,18H,9-11H2,1-8H3,(H2,22,23,25)/t14-,15+,16?,18-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 411.54 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 153457446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).