1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H30N3O5+ — CID 10005969

About 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10005969) has the molecular formula C18H30N3O5+ and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10005969
• Molecular Formula: C18H30N3O5+
• Molecular Weight: 368.45 g/mol
• Exact Mass: 368.22
• IUPAC Name: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OCC[N+]3(C)CCCCC3)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H29N3O5/c1-13-11-20(18(24)19-17(13)23)16-10-14(15(12-22)26-16)25-9-8-21(2)6-4-3-5-7-21/h11,14-16,22H,3-10,12H2,1-2H3/p+1/t14-,15+,16+/m0/s1
• InChIKey: HSPLETQYBHBDLK-ARFHVFGLSA-O
• XLogP: 0.14
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.45
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10005969) is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OCC[N+]3(C)CCCCC3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HSPLETQYBHBDLK-ARFHVFGLSA-O. The full InChI is InChI=1S/C18H29N3O5/c1-13-11-20(18(24)19-17(13)23)16-10-14(15(12-22)26-16)25-9-8-21(2)6-4-3-5-7-21/h11,14-16,22H,3-10,12H2,1-2H3/p+1/t14-,15+,16+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 368.45 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10005969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).