[2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

C29H38F3N5O8 — CID 25177556

About [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

[2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 25177556) has the molecular formula C29H38F3N5O8 and a molecular weight of 641.64 g/mol. Its IUPAC name is [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 25177556
• Molecular Formula: C29H38F3N5O8
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.27
• IUPAC Name: [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCCNC(=O)c2ccc([N+](C)(C)C)c(C#N)c2)c1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H37N5O6.C2HF3O2/c1-18-16-31(24-14-22(34)23(17-33)38-24)27(37)30(26(18)36)12-8-6-5-7-11-29-25(35)19-9-10-21(32(2,3)4)20(13-19)15-28;3-2(4,5)1(6)7/h9-10,13,16,22-24,33-34H,5-8,11-12,14,17H2,1-4H3;(H,6,7)/t22-,23+,24+;/m0./s1
• InChIKey: HLBUHUBAWFZCSZ-BAUONJEJSA-N
• XLogP: 0.32
• TPSA: 186.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 25177556) is [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCCNC(=O)c2ccc([N+](C)(C)C)c(C#N)c2)c1=O.O=C([O-])C(F)(F)F.

What is the InChIKey of [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is HLBUHUBAWFZCSZ-BAUONJEJSA-N. The full InChI is InChI=1S/C27H37N5O6.C2HF3O2/c1-18-16-31(24-14-22(34)23(17-33)38-24)27(37)30(26(18)36)12-8-6-5-7-11-29-25(35)19-9-10-21(32(2,3)4)20(13-19)15-28;3-2(4,5)1(6)7/h9-10,13,16,22-24,33-34H,5-8,11-12,14,17H2,1-4H3;(H,6,7)/t22-,23+,24+;/m0./s1.

What are the key properties of [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

[2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 641.64 g/mol, XLogP of 0.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 25177556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).