3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide

About 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide

3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide (PubChem CID 25177642) has the molecular formula C24H29FN4O5S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide.

Molecular Properties

Compound Name	3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
PubChem CID	25177642
Molecular Formula	C24H29FN4O5S
Molecular Weight	503.59 g/mol
Exact Mass	503.19
IUPAC Name	3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
SMILES	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n(CCCCCCNC(=O)c2ccc([18F])c(C#N)c2)c1=O
InChI	InChI=1S/C24H29FN4O5S/c1-15-13-29(21-11-19(31)20(14-30)35-21)24(34)28(23(15)33)9-5-3-2-4-8-27-22(32)16-6-7-18(25)17(10-16)12-26/h6-7,10,13,19-21,30-31H,2-5,8-9,11,14H2,1H3,(H,27,32)/t19-,20+,21+/m0/s1/i25-1
InChIKey	CHAHJECTMOVUSO-XFAIHEPHSA-N
XLogP	1.68
TPSA	137.35 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	1.68
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-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide?

The IUPAC name of 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide (CID 25177642) is 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide.

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

The canonical SMILES for 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n(CCCCCCNC(=O)c2ccc([18F])c(C#N)c2)c1=O.

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

The InChIKey is CHAHJECTMOVUSO-XFAIHEPHSA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-15-13-29(21-11-19(31)20(14-30)35-21)24(34)28(23(15)33)9-5-3-2-4-8-27-22(32)16-6-7-18(25)17(10-16)12-26/h6-7,10,13,19-21,30-31H,2-5,8-9,11,14H2,1H3,(H,27,32)/t19-,20+,21+/m0/s1/i25-1.

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

3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide has a molecular weight of 503.59 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide is sourced from PubChem (CID 25177642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).