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

C20H32N7O9PS2 — CID 15981406

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

S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 15981406) has the molecular formula C20H32N7O9PS2 and a molecular weight of 609.62 g/mol. Its IUPAC name is S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 15981406
• Molecular Formula: C20H32N7O9PS2
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.14
• IUPAC Name: S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O
• InChI: InChI=1S/C20H32N7O9PS2/c1-19(2,3)17(28)38-8-7-33-37(30)34-9-11-13(36-37)20(4,29)16(35-11)27-10-22-12-14(23-18(21)24-15(12)27)26(5)25-39(6,31)32/h10-11,13,16,25,29H,7-9H2,1-6H3,(H2,21,23,24)/t11-,13-,16-,20-,37?/m1/s1
• InChIKey: AKCIFNUZEYMKEG-GZQPIUDTSA-N
• XLogP: 0.80
• TPSA: 210.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate (CID 15981406) is S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate is CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O.

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

The InChIKey is AKCIFNUZEYMKEG-GZQPIUDTSA-N. The full InChI is InChI=1S/C20H32N7O9PS2/c1-19(2,3)17(28)38-8-7-33-37(30)34-9-11-13(36-37)20(4,29)16(35-11)27-10-22-12-14(23-18(21)24-15(12)27)26(5)25-39(6,31)32/h10-11,13,16,25,29H,7-9H2,1-6H3,(H2,21,23,24)/t11-,13-,16-,20-,37?/m1/s1.

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

S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 609.62 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 15981406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).