9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine

C24H31FN5O5PS2 — CID 158516138

About 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine

9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine (PubChem CID 158516138) has the molecular formula C24H31FN5O5PS2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine.

Molecular Properties

• Compound Name: 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine
• PubChem CID: 158516138
• Molecular Formula: C24H31FN5O5PS2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.15
• IUPAC Name: 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1
• InChI: InChI=1S/C24H31FN5O5PS2/c1-14-28-20(26)18-21(29-14)30(13-27-18)22-24(5,25)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4/h6-9,13,16,19,22H,10-12H2,1-5H3,(H2,26,28,29)/t16-,19-,22-,24-,36?/m1/s1
• InChIKey: JCYSSJRJWNIWDQ-JXTZLMSESA-N
• XLogP: 5.66
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine?

The IUPAC name of 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine (CID 158516138) is 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine.

What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine?

The canonical SMILES for 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine is Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1.

What is the InChIKey of 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine?

The InChIKey is JCYSSJRJWNIWDQ-JXTZLMSESA-N. The full InChI is InChI=1S/C24H31FN5O5PS2/c1-14-28-20(26)18-21(29-14)30(13-27-18)22-24(5,25)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4/h6-9,13,16,19,22H,10-12H2,1-5H3,(H2,26,28,29)/t16-,19-,22-,24-,36?/m1/s1.

What are the key properties of 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine?

9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine has a molecular weight of 583.65 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine is sourced from PubChem (CID 158516138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).