(2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol

C16H25FN5O7P — CID 174067117

About (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol

(2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol (PubChem CID 174067117) has the molecular formula C16H25FN5O7P and a molecular weight of 449.38 g/mol. Its IUPAC name is (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol.

Molecular Properties

• Compound Name: (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol
• PubChem CID: 174067117
• Molecular Formula: C16H25FN5O7P
• Molecular Weight: 449.38 g/mol
• Exact Mass: 449.15
• IUPAC Name: (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H](CO)O[C@]1(F)COP(=O)(OC(C)C)O[C@H]1C
• InChI: InChI=1S/C16H25FN5O7P/c1-5-25-14-12-13(20-15(18)21-14)22(8-19-12)11(6-23)27-16(17)7-26-30(24,28-9(2)3)29-10(16)4/h8-11,23H,5-7H2,1-4H3,(H2,18,20,21)/t10-,11+,16+,30?/m0/s1
• InChIKey: ZYWFBMCYOCNYBF-WBHZGNQXSA-N
• XLogP: 1.95
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol?

The IUPAC name of (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol (CID 174067117) is (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol.

What is the SMILES notation for (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol?

The canonical SMILES for (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol is CCOc1nc(N)nc2c1ncn2[C@@H](CO)O[C@]1(F)COP(=O)(OC(C)C)O[C@H]1C.

What is the InChIKey of (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol?

The InChIKey is ZYWFBMCYOCNYBF-WBHZGNQXSA-N. The full InChI is InChI=1S/C16H25FN5O7P/c1-5-25-14-12-13(20-15(18)21-14)22(8-19-12)11(6-23)27-16(17)7-26-30(24,28-9(2)3)29-10(16)4/h8-11,23H,5-7H2,1-4H3,(H2,18,20,21)/t10-,11+,16+,30?/m0/s1.

What are the key properties of (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol?

(2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol has a molecular weight of 449.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-amino-6-ethoxypurin-9-yl)-2-[[(4S,5S)-5-fluoro-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethanol is sourced from PubChem (CID 174067117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).