4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C46H65F3N13O8PS — CID 71503456

About 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 71503456) has the molecular formula C46H65F3N13O8PS and a molecular weight of 1048.14 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 71503456
• Molecular Formula: C46H65F3N13O8PS
• Molecular Weight: 1048.14 g/mol
• Exact Mass: 1047.45
• IUPAC Name: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
• InChI: InChI=1S/C29H41F2N5O.C9H14N5O4P.C8H10FN3O3S/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1,5-6,13H,2-3H2,(H2,10,11,14)/t23-,24+,25?,26-;6-;5-,6+/m010/s1
• InChIKey: VMJYOGVFCGLAGO-IIJJLTHXSA-N
• XLogP: 5.44
• TPSA: 289.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 71503456) is 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F.

What is the InChIKey of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is VMJYOGVFCGLAGO-IIJJLTHXSA-N. The full InChI is InChI=1S/C29H41F2N5O.C9H14N5O4P.C8H10FN3O3S/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1,5-6,13H,2-3H2,(H2,10,11,14)/t23-,24+,25?,26-;6-;5-,6+/m010/s1.

What are the key properties of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 1048.14 g/mol, XLogP of 5.44, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71503456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).