2-[[(2S,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]-3-methylbutanoic acid

C18H26FN6O7P — CID 90285110

About 2-[[(2S,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]-3-methylbutanoic acid

2-[[(2S,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]-3-methylbutanoic acid (PubChem CID 90285110) has the molecular formula C18H26FN6O7P and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[[(2S,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]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,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]-3-methylbutanoic acid
• PubChem CID: 90285110
• Molecular Formula: C18H26FN6O7P
• Molecular Weight: 488.41 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[[(2S,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]-3-methylbutanoic acid
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(NC(C(=O)O)C(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C18H26FN6O7P/c1-5-29-14-11-13(22-17(20)23-14)25(7-21-11)16-18(4,19)12-9(31-16)6-30-33(28,32-12)24-10(8(2)3)15(26)27/h7-10,12,16H,5-6H2,1-4H3,(H,24,28)(H,26,27)(H2,20,22,23)/t9-,10?,12-,16-,18-,33+/m1/s1
• InChIKey: JEPQDGLXWPXKHF-VLWLUUKFSA-N
• XLogP: 1.66
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,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]-3-methylbutanoic acid?

The IUPAC name of 2-[[(2S,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]-3-methylbutanoic acid (CID 90285110) is 2-[[(2S,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]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(2S,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]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(2S,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]-3-methylbutanoic acid is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(NC(C(=O)O)C(C)C)O[C@H]2[C@@]1(C)F.

What is the InChIKey of 2-[[(2S,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]-3-methylbutanoic acid?

The InChIKey is JEPQDGLXWPXKHF-VLWLUUKFSA-N. The full InChI is InChI=1S/C18H26FN6O7P/c1-5-29-14-11-13(22-17(20)23-14)25(7-21-11)16-18(4,19)12-9(31-16)6-30-33(28,32-12)24-10(8(2)3)15(26)27/h7-10,12,16H,5-6H2,1-4H3,(H,24,28)(H,26,27)(H2,20,22,23)/t9-,10?,12-,16-,18-,33+/m1/s1.

What are the key properties of 2-[[(2S,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]-3-methylbutanoic acid?

2-[[(2S,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]-3-methylbutanoic acid has a molecular weight of 488.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,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]-3-methylbutanoic acid is sourced from PubChem (CID 90285110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).