4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide

About 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide

4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide (PubChem CID 24985186) has the molecular formula C20H24FN3O6 and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide.

Molecular Properties

Compound Name	4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
PubChem CID	24985186
Molecular Formula	C20H24FN3O6
Molecular Weight	421.43 g/mol
Exact Mass	421.16
IUPAC Name	4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
SMILES	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc([19F])cc2)c1=O
InChI	InChI=1S/C20H24FN3O6/c1-12-10-24(17-9-15(26)16(11-25)30-17)20(29)23(19(12)28)8-2-7-22-18(27)13-3-5-14(21)6-4-13/h3-6,10,15-17,25-26H,2,7-9,11H2,1H3,(H,22,27)/t15-,16+,17+/m0/s1/i21+0
InChIKey	MNVQZQSKHXFOAF-ZQNLSBNHSA-N
XLogP	-0.08
TPSA	122.79 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide?

The IUPAC name of 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide (CID 24985186) is 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide.

What is the SMILES notation for 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide?

The canonical SMILES for 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc([19F])cc2)c1=O.

What is the InChIKey of 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide?

The InChIKey is MNVQZQSKHXFOAF-ZQNLSBNHSA-N. The full InChI is InChI=1S/C20H24FN3O6/c1-12-10-24(17-9-15(26)16(11-25)30-17)20(29)23(19(12)28)8-2-7-22-18(27)13-3-5-14(21)6-4-13/h3-6,10,15-17,25-26H,2,7-9,11H2,1H3,(H,22,27)/t15-,16+,17+/m0/s1/i21+0.

What are the key properties of 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide?

4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide has a molecular weight of 421.43 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide is sourced from PubChem (CID 24985186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).