1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C20H27FN7O6+ — CID 129034241

About 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 129034241) has the molecular formula C20H27FN7O6+ and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 129034241
• Molecular Formula: C20H27FN7O6+
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCOCCn1cnc2c(N)[n+](COC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cnc21
• InChI: InChI=1S/C20H26FN7O6/c1-3-32-7-6-26-9-23-14-16(22)27(10-24-17(14)26)11-33-8-12-15(30)20(2,21)18(34-12)28-5-4-13(29)25-19(28)31/h4-5,9-10,12,15,18,22,30H,3,6-8,11H2,1-2H3,(H,25,29,31)/p+1/t12-,15-,18-,20-/m1/s1
• InChIKey: YHJWYGREDWBSID-VTCYDRLCSA-O
• XLogP: -1.15
• TPSA: 163.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 129034241) is 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is CCOCCn1cnc2c(N)[n+](COC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cnc21.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YHJWYGREDWBSID-VTCYDRLCSA-O. The full InChI is InChI=1S/C20H26FN7O6/c1-3-32-7-6-26-9-23-14-16(22)27(10-24-17(14)26)11-33-8-12-15(30)20(2,21)18(34-12)28-5-4-13(29)25-19(28)31/h4-5,9-10,12,15,18,22,30H,3,6-8,11H2,1-2H3,(H,25,29,31)/p+1/t12-,15-,18-,20-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 480.48 g/mol, XLogP of -1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[6-amino-9-(2-ethoxyethyl)purin-1-ium-1-yl]methoxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 129034241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).