[1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate

C21H26N5O4S+ — CID 164793291

About [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate

[1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate (PubChem CID 164793291) has the molecular formula C21H26N5O4S+ and a molecular weight of 444.54 g/mol. Its IUPAC name is [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate
• PubChem CID: 164793291
• Molecular Formula: C21H26N5O4S+
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.17
• IUPAC Name: [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate
• SMILES: CN(c1nc(N2CC(OC(=O)c3cccnc3)C2)nc2c1[S+](O)CC2)C1CCOCC1
• InChI: InChI=1S/C21H26N5O4S/c1-25(15-4-8-29-9-5-15)19-18-17(6-10-31(18)28)23-21(24-19)26-12-16(13-26)30-20(27)14-3-2-7-22-11-14/h2-3,7,11,15-16,28H,4-6,8-10,12-13H2,1H3/q+1
• InChIKey: LKZYRYDEERVIGP-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate?

The IUPAC name of [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate (CID 164793291) is [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate.

What is the SMILES notation for [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate?

The canonical SMILES for [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate is CN(c1nc(N2CC(OC(=O)c3cccnc3)C2)nc2c1[S+](O)CC2)C1CCOCC1.

What is the InChIKey of [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate?

The InChIKey is LKZYRYDEERVIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O4S/c1-25(15-4-8-29-9-5-15)19-18-17(6-10-31(18)28)23-21(24-19)26-12-16(13-26)30-20(27)14-3-2-7-22-11-14/h2-3,7,11,15-16,28H,4-6,8-10,12-13H2,1H3/q+1.

What are the key properties of [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate?

[1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-hydroxy-4-[methyl(oxan-4-yl)amino]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ium-2-yl]azetidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 164793291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).