[(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C25H34FN5O8 — CID 177083778

About [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 177083778) has the molecular formula C25H34FN5O8 and a molecular weight of 551.57 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 177083778
• Molecular Formula: C25H34FN5O8
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.24
• IUPAC Name: [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: COc1nc(N)ncc1-c1cn([C@@H]2O[C@](F)(COC(=O)C(C)C)C(OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)cn1
• InChI: InChI=1S/C25H34FN5O8/c1-12(2)21(32)36-10-25(26)18(38-23(34)14(5)6)17(37-22(33)13(3)4)20(39-25)31-9-16(29-11-31)15-8-28-24(27)30-19(15)35-7/h8-9,11-14,17-18,20H,10H2,1-7H3,(H2,27,28,30)/t17-,18?,20+,25+/m0/s1
• InChIKey: HBZPAVOGFFSPLG-HCQTUCBBSA-N
• XLogP: 2.46
• TPSA: 166.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 177083778) is [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is COc1nc(N)ncc1-c1cn([C@@H]2O[C@](F)(COC(=O)C(C)C)C(OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)cn1.

What is the InChIKey of [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is HBZPAVOGFFSPLG-HCQTUCBBSA-N. The full InChI is InChI=1S/C25H34FN5O8/c1-12(2)21(32)36-10-25(26)18(38-23(34)14(5)6)17(37-22(33)13(3)4)20(39-25)31-9-16(29-11-31)15-8-28-24(27)30-19(15)35-7/h8-9,11-14,17-18,20H,10H2,1-7H3,(H2,27,28,30)/t17-,18?,20+,25+/m0/s1.

What are the key properties of [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 551.57 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 177083778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).