(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C68H94F6N16O26P4 — CID 162122936

About (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 162122936) has the molecular formula C68H94F6N16O26P4 and a molecular weight of 1789.47 g/mol. Its IUPAC name is (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 162122936
• Molecular Formula: C68H94F6N16O26P4
• Molecular Weight: 1789.47 g/mol
• Exact Mass: 1788.54
• IUPAC Name: (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)O
• InChI: InChI=1S/2C17H23F2N4O6P.2C17H24FN4O7P/c2*1-6-25-13-11-12(21-10(4)22-13)23(8-20-11)15-16(5,18)14-17(19,27-15)7-26-30(24,29-14)28-9(2)3;2*1-6-25-13-11-12(20-10(4)21-13)22(8-19-11)15-16(5,23)14-17(18,27-15)7-26-30(24,29-14)28-9(2)3/h2*8-9,14-15H,6-7H2,1-5H3;2*8-9,14-15,23H,6-7H2,1-5H3/t14-,15+,16+,17+,30+;14-,15+,16+,17+,30-;14-,15+,16+,17+,30+;14-,15+,16+,17+,30-/m0000/s1
• InChIKey: ZHQNHUZFYQUXQS-FBDYRCMDSA-N
• XLogP: 11.66
• TPSA: 467.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.47
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 162122936) is (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)O.

What is the InChIKey of (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is ZHQNHUZFYQUXQS-FBDYRCMDSA-N. The full InChI is InChI=1S/2C17H23F2N4O6P.2C17H24FN4O7P/c2*1-6-25-13-11-12(21-10(4)22-13)23(8-20-11)15-16(5,18)14-17(19,27-15)7-26-30(24,29-14)28-9(2)3;2*1-6-25-13-11-12(20-10(4)21-13)22(8-19-11)15-16(5,23)14-17(18,27-15)7-26-30(24,29-14)28-9(2)3/h2*8-9,14-15H,6-7H2,1-5H3;2*8-9,14-15,23H,6-7H2,1-5H3/t14-,15+,16+,17+,30+;14-,15+,16+,17+,30-;14-,15+,16+,17+,30+;14-,15+,16+,17+,30-/m0000/s1.

What are the key properties of (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 1789.47 g/mol, XLogP of 11.66, 20 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 162122936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).