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

C70H82BrClN20O20P4 — CID 158178118

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;bis(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-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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one) (PubChem CID 158178118) has the molecular formula C70H82BrClN20O20P4 and a molecular weight of 1762.80 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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one)
• PubChem CID: 158178118
• Molecular Formula: C70H82BrClN20O20P4
• Molecular Weight: 1762.80 g/mol
• Exact Mass: 1760.38
• 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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one)
• SMILES: Cc1ccc(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.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Cl)cc3)O2)c(=O)[nH]1
• InChI: InChI=1S/2C18H22N5O5P.C17H19BrN5O5P.C17H19ClN5O5P/c2*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;2*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*2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2*1-4,9,13H,5-8,10H2,(H3,19,21,22,24)
• InChIKey: FYGAOUFVUCUJDW-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 537.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.80
LogP ≤ 5	10.22
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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one) (CID 158178118) 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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[4-(4-methylphenyl)-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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one) is Cc1ccc(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.Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3ccc(Cl)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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one)?

The InChIKey is FYGAOUFVUCUJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N5O5P.C17H19BrN5O5P.C17H19ClN5O5P/c2*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;2*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*2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);2*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-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;bis(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-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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one) has a molecular weight of 1762.80 g/mol, XLogP of 10.22, 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;bis(2-amino-9-[2-[[4-(4-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one) is sourced from PubChem (CID 158178118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).