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

C71H85BrN20O23P4S — CID 157408888

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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157408888) has the molecular formula C71H85BrN20O23P4S and a molecular weight of 1822.44 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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 157408888
• Molecular Formula: C71H85BrN20O23P4S
• Molecular Weight: 1822.44 g/mol
• Exact Mass: 1820.40
• 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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.CS(=O)(=O)c1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Br)cc3)O2)c(=O)[nH]1
• InChI: InChI=1S/C18H22N5O7PS.C18H22N5O6P.C18H22N5O5P.C17H19BrN5O5P/c1-32(26,27)13-4-2-12(3-5-13)14-6-8-29-31(25,30-14)11-28-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;1-26-13-4-2-12(3-5-13)14-6-8-28-30(25,29-14)11-27-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;1-12-2-4-13(5-3-12)14-6-8-27-29(25,28-14)11-26-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;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/h2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);1-4,9,13H,5-8,10H2,(H3,19,21,22,24)
• InChIKey: BOAXFXOMNJYURO-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 580.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.44
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (CID 157408888) 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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.CS(=O)(=O)c1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Br)cc3)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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is BOAXFXOMNJYURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O7PS.C18H22N5O6P.C18H22N5O5P.C17H19BrN5O5P/c1-32(26,27)13-4-2-12(3-5-13)14-6-8-29-31(25,30-14)11-28-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;1-26-13-4-2-12(3-5-13)14-6-8-28-30(25,29-14)11-27-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;1-12-2-4-13(5-3-12)14-6-8-27-29(25,28-14)11-26-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24;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/h2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);1-4,9,13H,5-8,10H2,(H3,19,21,22,24).

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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1822.44 g/mol, XLogP of 8.67, 26 rotatable bonds, 8 hydrogen bond donors, and 39 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-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).