5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione

C15H21FN3O7+ — CID 145479511

About 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione (PubChem CID 145479511) has the molecular formula C15H21FN3O7+ and a molecular weight of 374.35 g/mol. Its IUPAC name is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione
• PubChem CID: 145479511
• Molecular Formula: C15H21FN3O7+
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.14
• IUPAC Name: 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione
• SMILES: O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1CC1=[N+](O)CCOCC1
• InChI: InChI=1S/C15H21FN3O7/c16-10-7-17(13-5-11(21)12(8-20)26-13)15(23)18(14(10)22)6-9-1-3-25-4-2-19(9)24/h7,11-13,20-21,24H,1-6,8H2/q+1
• InChIKey: ZTWHUWKPCDDJLI-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 126.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione (CID 145479511) is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione is O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1CC1=[N+](O)CCOCC1.

What is the InChIKey of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione?

The InChIKey is ZTWHUWKPCDDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN3O7/c16-10-7-17(13-5-11(21)12(8-20)26-13)15(23)18(14(10)22)6-9-1-3-25-4-2-19(9)24/h7,11-13,20-21,24H,1-6,8H2/q+1.

What are the key properties of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione?

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 374.35 g/mol, XLogP of -1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-hydroxy-2,3,6,7-tetrahydro-1,4-oxazepin-4-ium-5-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 145479511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).