N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C13H17F3N3O15P3 — CID 123895783

About N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 123895783) has the molecular formula C13H17F3N3O15P3 and a molecular weight of 605.20 g/mol. Its IUPAC name is N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 123895783
• Molecular Formula: C13H17F3N3O15P3
• Molecular Weight: 605.20 g/mol
• Exact Mass: 604.98
• IUPAC Name: N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: CN(Cc1cn(C2OC(COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C13H17F3N3O15P3/c1-18(11(23)13(14,15)16)2-5-3-19(12(24)17-9(5)22)10-8(21)7(20)6(31-10)4-30-37(29)33-35(25,26)32-36(27,28)34-37/h3,6-8,10,20-21H,2,4H2,1H3,(H,25,26)(H,27,28)(H,17,22,24)
• InChIKey: WUJXPYCQJIGCEN-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 253.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.20
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 123895783) is N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is CN(Cc1cn(C2OC(COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.

What is the InChIKey of N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is WUJXPYCQJIGCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N3O15P3/c1-18(11(23)13(14,15)16)2-5-3-19(12(24)17-9(5)22)10-8(21)7(20)6(31-10)4-30-37(29)33-35(25,26)32-36(27,28)34-37/h3,6-8,10,20-21H,2,4H2,1H3,(H,25,26)(H,27,28)(H,17,22,24).

What are the key properties of N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 605.20 g/mol, XLogP of -0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 123895783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).