1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C20H18F17N3O7 — CID 153295583

About 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 153295583) has the molecular formula C20H18F17N3O7 and a molecular weight of 735.34 g/mol. Its IUPAC name is 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 153295583
• Molecular Formula: C20H18F17N3O7
• Molecular Weight: 735.34 g/mol
• Exact Mass: 735.09
• IUPAC Name: 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn(C2OC(CO)C(O)C2OCC(CO)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
• InChI: InChI=1S/C20H18F17N3O7/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)39-6(3-41)5-46-10-9(44)7(4-42)47-11(10)40-2-1-8(43)38-12(40)45/h1-2,6-7,9-11,39,41-42,44H,3-5H2,(H,38,43,45)
• InChIKey: UYTBCXJZQDNHBL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 146.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.34
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 153295583) is 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C(O)C2OCC(CO)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1.

What is the InChIKey of 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is UYTBCXJZQDNHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F17N3O7/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)39-6(3-41)5-46-10-9(44)7(4-42)47-11(10)40-2-1-8(43)38-12(40)45/h1-2,6-7,9-11,39,41-42,44H,3-5H2,(H,38,43,45).

What are the key properties of 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 735.34 g/mol, XLogP of 2.09, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)-3-hydroxypropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 153295583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).