Sofosbuvir

C₂₂H₂₉FN₃O₉P — CID 45375808

About Sofosbuvir

Sofosbuvir (PubChem CID 45375808) has the molecular formula C₂₂H₂₉FN₃O₉P and a molecular weight of 529.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: Sofosbuvir
• PubChem CID: 45375808
• Molecular Formula: C₂₂H₂₉FN₃O₉P
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
• InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
• XLogP: 1.66
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sofosbuvir?

The IUPAC name of Sofosbuvir (CID 45375808) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for Sofosbuvir?

The canonical SMILES for Sofosbuvir is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of Sofosbuvir?

The InChIKey is TTZHDVOVKQGIBA-IQWMDFIBSA-N. The full InChI is InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1.

What are the key properties of Sofosbuvir?

Sofosbuvir has a molecular weight of 529.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Sofosbuvir is sourced from PubChem (CID 45375808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45375808 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4811 — approved-drug record (CC BY-SA 4.0)

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