[(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate

C24H35F2N3O10 — CID 126638773

About [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate

[(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate (PubChem CID 126638773) has the molecular formula C24H35F2N3O10 and a molecular weight of 563.55 g/mol. Its IUPAC name is [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
• PubChem CID: 126638773
• Molecular Formula: C24H35F2N3O10
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.23
• IUPAC Name: [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
• SMILES: CC(C)(C)OC(=O)O[C@H]1C(CO)OC(n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C1(F)F
• InChI: InChI=1S/C24H35F2N3O10/c1-21(2,3)37-18(32)29(19(33)38-22(4,5)6)14-10-11-28(17(31)27-14)16-24(25,26)15(13(12-30)35-16)36-20(34)39-23(7,8)9/h10-11,13,15-16,30H,12H2,1-9H3/t13?,15-,16?/m0/s1
• InChIKey: SNIZWGXTCDRCGY-SIWZUTFBSA-N
• XLogP: 3.77
• TPSA: 155.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate (CID 126638773) is [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate.

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

The canonical SMILES for [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate is CC(C)(C)OC(=O)O[C@H]1C(CO)OC(n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C1(F)F.

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

The InChIKey is SNIZWGXTCDRCGY-SIWZUTFBSA-N. The full InChI is InChI=1S/C24H35F2N3O10/c1-21(2,3)37-18(32)29(19(33)38-22(4,5)6)14-10-11-28(17(31)27-14)16-24(25,26)15(13(12-30)35-16)36-20(34)39-23(7,8)9/h10-11,13,15-16,30H,12H2,1-9H3/t13?,15-,16?/m0/s1.

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

[(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate has a molecular weight of 563.55 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate is sourced from PubChem (CID 126638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).