ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate

C23H28N5O9P — CID 123286109

About ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate

ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate (PubChem CID 123286109) has the molecular formula C23H28N5O9P and a molecular weight of 549.48 g/mol. Its IUPAC name is ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
• PubChem CID: 123286109
• Molecular Formula: C23H28N5O9P
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.16
• IUPAC Name: ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
• SMILES: CCOC(=O)C(OP1(=O)OCC2OC(n3cnc4c(OCC)nc(N)nc43)C(C)(O)C2O1)c1ccccc1
• InChI: InChI=1S/C23H28N5O9P/c1-4-32-19-15-18(26-22(24)27-19)28(12-25-15)21-23(3,30)17-14(35-21)11-34-38(31,37-17)36-16(20(29)33-5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17,21,30H,4-5,11H2,1-3H3,(H2,24,26,27)
• InChIKey: SPTQRNUKRGLGDV-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 179.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate?

The IUPAC name of ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate (CID 123286109) is ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate.

What is the SMILES notation for ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate?

The canonical SMILES for ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate is CCOC(=O)C(OP1(=O)OCC2OC(n3cnc4c(OCC)nc(N)nc43)C(C)(O)C2O1)c1ccccc1.

What is the InChIKey of ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate?

The InChIKey is SPTQRNUKRGLGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O9P/c1-4-32-19-15-18(26-22(24)27-19)28(12-25-15)21-23(3,30)17-14(35-21)11-34-38(31,37-17)36-16(20(29)33-5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17,21,30H,4-5,11H2,1-3H3,(H2,24,26,27).

What are the key properties of ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate?

ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate has a molecular weight of 549.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 123286109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).