2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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

C68H77BrClFN20O20P4 — CID 157319284

About 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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

2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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 (PubChem CID 157319284) has the molecular formula C68H77BrClFN20O20P4 and a molecular weight of 1752.73 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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
• PubChem CID: 157319284
• Molecular Formula: C68H77BrClFN20O20P4
• Molecular Weight: 1752.73 g/mol
• Exact Mass: 1750.34
• IUPAC Name: 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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
• SMILES: Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Br)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Cl)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(F)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccccc3)O2)c(=O)[nH]1
• InChI: InChI=1S/C17H19BrN5O5P.C17H19ClN5O5P.C17H19FN5O5P.C17H20N5O5P/c3*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*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: BDZABYFQMODLGS-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 537.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.73
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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?

The IUPAC name of 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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 (CID 157319284) is 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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.

What is the SMILES notation for 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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?

The canonical SMILES for 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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 is Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Br)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Cl)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(F)cc3)O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccccc3)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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?

The InChIKey is BDZABYFQMODLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN5O5P.C17H19ClN5O5P.C17H19FN5O5P.C17H20N5O5P/c3*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*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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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?

2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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 has a molecular weight of 1752.73 g/mol, XLogP of 9.74, 24 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;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 is sourced from PubChem (CID 157319284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).