4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H16ClN3O5 — CID 74433123

About 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 74433123) has the molecular formula C11H16ClN3O5 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 74433123
• Molecular Formula: C11H16ClN3O5
• Molecular Weight: 305.72 g/mol
• Exact Mass: 305.08
• IUPAC Name: 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1C(O)CCl
• InChI: InChI=1S/C11H16ClN3O5/c12-2-7(18)5-3-15(11(19)14-10(5)13)9-1-6(17)8(4-16)20-9/h3,6-9,16-18H,1-2,4H2,(H2,13,14,19)
• InChIKey: NWVSPXRAKKUKAC-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 130.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.72
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 74433123) is 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1C(O)CCl.

What is the InChIKey of 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is NWVSPXRAKKUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O5/c12-2-7(18)5-3-15(11(19)14-10(5)13)9-1-6(17)8(4-16)20-9/h3,6-9,16-18H,1-2,4H2,(H2,13,14,19).

What are the key properties of 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 305.72 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 74433123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).