2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide

About 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide

2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide (PubChem CID 25177939) has the molecular formula C21H25ClFN3O7 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide.

Molecular Properties

Compound Name	2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide
PubChem CID	25177939
Molecular Formula	C21H25ClFN3O7
Molecular Weight	484.90 g/mol
Exact Mass	484.14
IUPAC Name	2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide
SMILES	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCNC(=O)c2ccc([18F])cc2Cl)c1=O
InChI	InChI=1S/C21H25ClFN3O7/c1-12-10-26(18-9-16(28)17(11-27)33-18)21(31)25(20(12)30)5-7-32-6-4-24-19(29)14-3-2-13(23)8-15(14)22/h2-3,8,10,16-18,27-28H,4-7,9,11H2,1H3,(H,24,29)/t16-,17+,18+/m0/s1/i23-1
InChIKey	AUKZBOODMPGPNZ-YOMBPNBKSA-N
XLogP	0.20
TPSA	132.02 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.90
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide?

The IUPAC name of 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide (CID 25177939) is 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide.

What is the SMILES notation for 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide?

The canonical SMILES for 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCNC(=O)c2ccc([18F])cc2Cl)c1=O.

What is the InChIKey of 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide?

The InChIKey is AUKZBOODMPGPNZ-YOMBPNBKSA-N. The full InChI is InChI=1S/C21H25ClFN3O7/c1-12-10-26(18-9-16(28)17(11-27)33-18)21(31)25(20(12)30)5-7-32-6-4-24-19(29)14-3-2-13(23)8-15(14)22/h2-3,8,10,16-18,27-28H,4-7,9,11H2,1H3,(H,24,29)/t16-,17+,18+/m0/s1/i23-1.

What are the key properties of 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide?

2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide has a molecular weight of 484.90 g/mol, XLogP of 0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide is sourced from PubChem (CID 25177939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).