benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate

C26H33FN4O8 — CID 159717375

About benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate

benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate (PubChem CID 159717375) has the molecular formula C26H33FN4O8 and a molecular weight of 548.57 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate
• PubChem CID: 159717375
• Molecular Formula: C26H33FN4O8
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate
• SMILES: CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)C2O)cc1F
• InChI: InChI=1S/C26H33FN4O8/c1-15(32)9-5-3-8-12-19(28-26(37)38-14-17-10-6-4-7-11-17)23(35)29-22-18(27)13-31(25(36)30-22)24-21(34)20(33)16(2)39-24/h4,6-7,10-11,13,16,19-21,24,33-34H,3,5,8-9,12,14H2,1-2H3,(H,28,37)(H,29,30,35,36)/t16-,19?,20+,21?,24-/m1/s1
• InChIKey: MBKCKSPCPRLBHN-NBFSZILRSA-N
• XLogP: 1.79
• TPSA: 169.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate (CID 159717375) is benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate is CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)C2O)cc1F.

What is the InChIKey of benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The InChIKey is MBKCKSPCPRLBHN-NBFSZILRSA-N. The full InChI is InChI=1S/C26H33FN4O8/c1-15(32)9-5-3-8-12-19(28-26(37)38-14-17-10-6-4-7-11-17)23(35)29-22-18(27)13-31(25(36)30-22)24-21(34)20(33)16(2)39-24/h4,6-7,10-11,13,16,19-21,24,33-34H,3,5,8-9,12,14H2,1-2H3,(H,28,37)(H,29,30,35,36)/t16-,19?,20+,21?,24-/m1/s1.

What are the key properties of benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate?

benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate has a molecular weight of 548.57 g/mol, XLogP of 1.79, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate is sourced from PubChem (CID 159717375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).