2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide

C17H19F3N4O6S2 — CID 129140452

About 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide

2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide (PubChem CID 129140452) has the molecular formula C17H19F3N4O6S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide
• PubChem CID: 129140452
• Molecular Formula: C17H19F3N4O6S2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.07
• IUPAC Name: 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide
• SMILES: CSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(NC=O)nc2=O)O[C@@H]1CO
• InChI: InChI=1S/C17H19F3N4O6S2/c1-31-32-9-29-11-5-13(30-12(11)7-25)24-6-10(14(22-8-26)23-16(24)28)3-2-4-21-15(27)17(18,19)20/h6,8,11-13,25H,4-5,7,9H2,1H3,(H,21,27)(H,22,23,26,28)/t11-,12-,13-/m1/s1
• InChIKey: ZWKHZYXMHRFBLS-JHJVBQTASA-N
• XLogP: 0.48
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide (CID 129140452) is 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide is CSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(NC=O)nc2=O)O[C@@H]1CO.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide?

The InChIKey is ZWKHZYXMHRFBLS-JHJVBQTASA-N. The full InChI is InChI=1S/C17H19F3N4O6S2/c1-31-32-9-29-11-5-13(30-12(11)7-25)24-6-10(14(22-8-26)23-16(24)28)3-2-4-21-15(27)17(18,19)20/h6,8,11-13,25H,4-5,7,9H2,1H3,(H,21,27)(H,22,23,26,28)/t11-,12-,13-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide?

2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide has a molecular weight of 496.49 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 129140452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).