[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate

C24H36FN3O8S — CID 130298092

About [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate

[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate (PubChem CID 130298092) has the molecular formula C24H36FN3O8S and a molecular weight of 545.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate
• PubChem CID: 130298092
• Molecular Formula: C24H36FN3O8S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.22
• IUPAC Name: [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate
• SMILES: C[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36FN3O8S/c1-13-16(33-21(32)36-24(8,9)10)15(25)17(37-13)27-12-11-14(26-18(27)29)28(19(30)34-22(2,3)4)20(31)35-23(5,6)7/h11-13,15-17H,1-10H3/t13-,15+,16-,17-/m1/s1
• InChIKey: XPDLPGLCYBGEIA-XLNGHYISSA-N
• XLogP: 5.21
• TPSA: 126.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate?

The IUPAC name of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate (CID 130298092) is [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate?

The canonical SMILES for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate is C[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate?

The InChIKey is XPDLPGLCYBGEIA-XLNGHYISSA-N. The full InChI is InChI=1S/C24H36FN3O8S/c1-13-16(33-21(32)36-24(8,9)10)15(25)17(37-13)27-12-11-14(26-18(27)29)28(19(30)34-22(2,3)4)20(31)35-23(5,6)7/h11-13,15-17H,1-10H3/t13-,15+,16-,17-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate?

[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate has a molecular weight of 545.63 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate is sourced from PubChem (CID 130298092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).