[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C25H39F2N5O8 — CID 166756893

About [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 166756893) has the molecular formula C25H39F2N5O8 and a molecular weight of 575.61 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 166756893
• Molecular Formula: C25H39F2N5O8
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.28
• IUPAC Name: [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](OC(=O)[C@@H](NC)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1
• InChI: InChI=1S/C25H39F2N5O8/c1-7-8-9-12-37-24(36)31-15-10-11-32(23(35)30-15)22-25(26,27)18(38-19(33)16(28)13(2)3)21(40-22)39-20(34)17(29-6)14(4)5/h10-11,13-14,16-18,21-22,29H,7-9,12,28H2,1-6H3,(H,30,31,35,36)/t16-,17-,18+,21-,22+/m0/s1
• InChIKey: WDEBGTROYZBTLM-DLWHVABMSA-N
• XLogP: 2.15
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 166756893) is [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](OC(=O)[C@@H](NC)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1.

What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is WDEBGTROYZBTLM-DLWHVABMSA-N. The full InChI is InChI=1S/C25H39F2N5O8/c1-7-8-9-12-37-24(36)31-15-10-11-32(23(35)30-15)22-25(26,27)18(38-19(33)16(28)13(2)3)21(40-22)39-20(34)17(29-6)14(4)5/h10-11,13-14,16-18,21-22,29H,7-9,12,28H2,1-6H3,(H,30,31,35,36)/t16-,17-,18+,21-,22+/m0/s1.

What are the key properties of [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 575.61 g/mol, XLogP of 2.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 166756893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).