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

C20H29ClN5O8PS — CID 118966204

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

S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 118966204) has the molecular formula C20H29ClN5O8PS and a molecular weight of 565.97 g/mol. Its IUPAC name is S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 118966204
• Molecular Formula: C20H29ClN5O8PS
• Molecular Weight: 565.97 g/mol
• Exact Mass: 565.12
• IUPAC Name: S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCSC(=O)C(C)(C)CO)O[C@H]2[C@@]1(C)Cl
• InChI: InChI=1S/C20H29ClN5O8PS/c1-5-30-15-12-14(24-18(22)25-15)26(10-23-12)16-20(4,21)13-11(33-16)8-32-35(29,34-13)31-6-7-36-17(28)19(2,3)9-27/h10-11,13,16,27H,5-9H2,1-4H3,(H2,22,24,25)/t11-,13-,16-,20-,35+/m1/s1
• InChIKey: SWCVWDQLJSJPHC-JGLGVRKGSA-N
• XLogP: 2.52
• TPSA: 170.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.97
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 118966204) is S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCSC(=O)C(C)(C)CO)O[C@H]2[C@@]1(C)Cl.

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

The InChIKey is SWCVWDQLJSJPHC-JGLGVRKGSA-N. The full InChI is InChI=1S/C20H29ClN5O8PS/c1-5-30-15-12-14(24-18(22)25-15)26(10-23-12)16-20(4,21)13-11(33-16)8-32-35(29,34-13)31-6-7-36-17(28)19(2,3)9-27/h10-11,13,16,27H,5-9H2,1-4H3,(H2,22,24,25)/t11-,13-,16-,20-,35+/m1/s1.

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

S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 565.97 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 118966204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).