4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one

C21H29N3O7S — CID 169132155

About 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one (PubChem CID 169132155) has the molecular formula C21H29N3O7S and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 169132155
• Molecular Formula: C21H29N3O7S
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.17
• IUPAC Name: 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one
• SMILES: COc1cc(OC)c(CSCOC2CC(n3ccc(N)nc3=O)OC2CCO)c(OC)c1
• InChI: InChI=1S/C21H29N3O7S/c1-27-13-8-16(28-2)14(17(9-13)29-3)11-32-12-30-18-10-20(31-15(18)5-7-25)24-6-4-19(22)23-21(24)26/h4,6,8-9,15,18,20,25H,5,7,10-12H2,1-3H3,(H2,22,23,26)
• InChIKey: ADMXIJFJFQTBJT-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one (CID 169132155) is 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one is COc1cc(OC)c(CSCOC2CC(n3ccc(N)nc3=O)OC2CCO)c(OC)c1.

What is the InChIKey of 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is ADMXIJFJFQTBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7S/c1-27-13-8-16(28-2)14(17(9-13)29-3)11-32-12-30-18-10-20(31-15(18)5-7-25)24-6-4-19(22)23-21(24)26/h4,6,8-9,15,18,20,25H,5,7,10-12H2,1-3H3,(H2,22,23,26).

What are the key properties of 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 467.54 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 169132155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).