2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

C90H100FN21O24P4S4 — CID 157213461

About 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 157213461) has the molecular formula C90H100FN21O24P4S4 and a molecular weight of 2131.07 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
• PubChem CID: 157213461
• Molecular Formula: C90H100FN21O24P4S4
• Molecular Weight: 2131.07 g/mol
• Exact Mass: 2129.51
• IUPAC Name: 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
• SMILES: Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(F)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccccc3)O2)c(=O)[nH]1.[C-]#[N+]c1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H29N6O7PS2.C28H32N5O7PS2.C17H19FN5O5P.C17H20N5O5P/c1-19-3-5-20(6-4-19)26(36)43-15-13-40-42(38,41-14-16-44-27(37)21-7-9-22(30-2)10-8-21)18-39-12-11-34-17-31-23-24(34)32-28(29)33-25(23)35;1-19-3-7-21(8-4-19)26(35)42-15-13-39-41(37,40-14-16-43-27(36)22-9-5-20(2)6-10-22)18-38-12-11-33-17-30-23-24(33)31-28(29)32-25(23)34;18-12-3-1-11(2-4-12)13-5-7-27-29(25,28-13)10-26-8-6-23-9-20-14-15(23)21-17(19)22-16(14)24;18-17-20-15-14(16(23)21-17)19-10-22(15)7-9-25-11-28(24)26-8-6-13(27-28)12-4-2-1-3-5-12/h3-10,17H,11-16,18H2,1H3,(H3,29,32,33,35);3-10,17H,11-16,18H2,1-2H3,(H3,29,31,32,34);1-4,9,13H,5-8,10H2,(H3,19,21,22,24);1-5,10,13H,6-9,11H2,(H3,18,20,21,23)
• InChIKey: ASDMJMNUOKIJAD-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 610.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 42
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.07
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The IUPAC name of 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 157213461) is 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

What is the SMILES notation for 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The canonical SMILES for 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(F)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccccc3)O2)c(=O)[nH]1.[C-]#[N+]c1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The InChIKey is ASDMJMNUOKIJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N6O7PS2.C28H32N5O7PS2.C17H19FN5O5P.C17H20N5O5P/c1-19-3-5-20(6-4-19)26(36)43-15-13-40-42(38,41-14-16-44-27(37)21-7-9-22(30-2)10-8-21)18-39-12-11-34-17-31-23-24(34)32-28(29)33-25(23)35;1-19-3-7-21(8-4-19)26(35)42-15-13-39-41(37,40-14-16-43-27(36)22-9-5-20(2)6-10-22)18-38-12-11-33-17-30-23-24(33)31-28(29)32-25(23)34;18-12-3-1-11(2-4-12)13-5-7-27-29(25,28-13)10-26-8-6-23-9-20-14-15(23)21-17(19)22-16(14)24;18-17-20-15-14(16(23)21-17)19-10-22(15)7-9-25-11-28(24)26-8-6-13(27-28)12-4-2-1-3-5-12/h3-10,17H,11-16,18H2,1H3,(H3,29,32,33,35);3-10,17H,11-16,18H2,1-2H3,(H3,29,31,32,34);1-4,9,13H,5-8,10H2,(H3,19,21,22,24);1-5,10,13H,6-9,11H2,(H3,18,20,21,23).

What are the key properties of 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 2131.07 g/mol, XLogP of 13.81, 42 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2λ5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 157213461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).