3-cyano-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 3-cyano-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

3-cyano-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 24985356) has the molecular formula C21H23FN4O6 and a molecular weight of 446.44 g/mol. Its IUPAC name is 3-cyano-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	3-cyano-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	24985356
Molecular Formula	C21H23FN4O6
Molecular Weight	446.44 g/mol
Exact Mass	446.16
IUPAC Name	3-cyano-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])c(C#N)c2)c1=O
InChI	InChI=1S/C21H23FN4O6/c1-12-10-26(18-8-16(28)17(11-27)32-18)21(31)25(20(12)30)6-2-5-24-19(29)13-3-4-15(22)14(7-13)9-23/h3-4,7,10,16-18,27-28H,2,5-6,8,11H2,1H3,(H,24,29)/t16-,17+,18+/m0/s1/i22+0
InChIKey	YAACJWDWTDRVJO-NKVZYMOXSA-N
XLogP	-0.21
TPSA	146.58 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	-0.21
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 3-cyano-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 3-cyano-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 24985356) is 3-cyano-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 3-cyano-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 3-cyano-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])c(C#N)c2)c1=O.

What is the InChIKey of 3-cyano-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 YAACJWDWTDRVJO-NKVZYMOXSA-N. The full InChI is InChI=1S/C21H23FN4O6/c1-12-10-26(18-8-16(28)17(11-27)32-18)21(31)25(20(12)30)6-2-5-24-19(29)13-3-4-15(22)14(7-13)9-23/h3-4,7,10,16-18,27-28H,2,5-6,8,11H2,1H3,(H,24,29)/t16-,17+,18+/m0/s1/i22+0.

What are the key properties of 3-cyano-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?

3-cyano-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 446.44 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-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 24985356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).