tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

C22H34FN5O9 — CID 123696814

About tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 123696814) has the molecular formula C22H34FN5O9 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 123696814
• Molecular Formula: C22H34FN5O9
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.23
• IUPAC Name: tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1F
• InChI: InChI=1S/C22H34FN5O9/c1-11(30)24-8-6-5-7-13(25-21(35)37-22(2,3)4)18(33)26-17-12(23)9-28(20(34)27-17)19-16(32)15(31)14(10-29)36-19/h9,13-16,19,29,31-32H,5-8,10H2,1-4H3,(H,24,30)(H,25,35)(H,26,27,33,34)
• InChIKey: RKDOEJKWLSXBTF-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 201.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (CID 123696814) is tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1F.

What is the InChIKey of tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is RKDOEJKWLSXBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O9/c1-11(30)24-8-6-5-7-13(25-21(35)37-22(2,3)4)18(33)26-17-12(23)9-28(20(34)27-17)19-16(32)15(31)14(10-29)36-19/h9,13-16,19,29,31-32H,5-8,10H2,1-4H3,(H,24,30)(H,25,35)(H,26,27,33,34).

What are the key properties of tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 531.54 g/mol, XLogP of -0.87, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-acetamido-1-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 123696814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).