2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

C63H67Cl2FN20O21P4 — CID 160969126

About 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (PubChem CID 160969126) has the molecular formula C63H67Cl2FN20O21P4 and a molecular weight of 1654.15 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 160969126
• Molecular Formula: C63H67Cl2FN20O21P4
• Molecular Weight: 1654.15 g/mol
• Exact Mass: 1652.31
• IUPAC Name: 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1Cl.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(Cl)c3O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(F)c3O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCc3ccccc3O2)c(=O)[nH]1
• InChI: InChI=1S/C18H21ClN5O6P.C15H15ClN5O5P.C15H15FN5O5P.C15H16N5O5P/c1-27-14-3-2-11(8-12(14)19)13-4-6-29-31(26,30-13)10-28-7-5-24-9-21-15-16(24)22-18(20)23-17(15)25;2*16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22;16-15-18-13-12(14(21)19-15)17-8-20(13)5-6-23-9-26(22)24-7-10-3-1-2-4-11(10)25-26/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,22,23,25);2*1-3,7H,4-6,8H2,(H3,17,19,20,22);1-4,8H,5-7,9H2,(H3,16,18,19,21)
• InChIKey: SYAIIFLIMSSVFJ-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 546.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.15
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

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-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (CID 160969126) is 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1Cl.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(Cl)c3O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(F)c3O2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP2(=O)OCc3ccccc3O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?

The InChIKey is SYAIIFLIMSSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN5O6P.C15H15ClN5O5P.C15H15FN5O5P.C15H16N5O5P/c1-27-14-3-2-11(8-12(14)19)13-4-6-29-31(26,30-13)10-28-7-5-24-9-21-15-16(24)22-18(20)23-17(15)25;2*16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22;16-15-18-13-12(14(21)19-15)17-8-20(13)5-6-23-9-26(22)24-7-10-3-1-2-4-11(10)25-26/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,22,23,25);2*1-3,7H,4-6,8H2,(H3,17,19,20,22);1-4,8H,5-7,9H2,(H3,16,18,19,21).

What are the key properties of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1654.15 g/mol, XLogP of 7.94, 22 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 160969126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).