[(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate

C21H32FN6O7P — CID 118311530

About [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate

[(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate (PubChem CID 118311530) has the molecular formula C21H32FN6O7P and a molecular weight of 530.49 g/mol. Its IUPAC name is [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate
• PubChem CID: 118311530
• Molecular Formula: C21H32FN6O7P
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.21
• IUPAC Name: [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(N[C@@H](CC)COC(=O)C(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C21H32FN6O7P/c1-6-12(8-32-18(29)11(3)4)27-36(30)33-9-13-15(35-36)21(5,22)19(34-13)28-10-24-14-16(28)25-20(23)26-17(14)31-7-2/h10-13,15,19H,6-9H2,1-5H3,(H,27,30)(H2,23,25,26)/t12-,13+,15+,19+,21+,36?/m0/s1
• InChIKey: AZYJXSBOJAHEGU-HRHYRMOFSA-N
• XLogP: 2.52
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	2.52
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 [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate?

The IUPAC name of [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate (CID 118311530) is [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate.

What is the SMILES notation for [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate?

The canonical SMILES for [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(N[C@@H](CC)COC(=O)C(C)C)O[C@H]2[C@@]1(C)F.

What is the InChIKey of [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate?

The InChIKey is AZYJXSBOJAHEGU-HRHYRMOFSA-N. The full InChI is InChI=1S/C21H32FN6O7P/c1-6-12(8-32-18(29)11(3)4)27-36(30)33-9-13-15(35-36)21(5,22)19(34-13)28-10-24-14-16(28)25-20(23)26-17(14)31-7-2/h10-13,15,19H,6-9H2,1-5H3,(H,27,30)(H2,23,25,26)/t12-,13+,15+,19+,21+,36?/m0/s1.

What are the key properties of [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate?

[(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate has a molecular weight of 530.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate is sourced from PubChem (CID 118311530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).