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

C72H85N21O21P4S — CID 160688239

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

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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (PubChem CID 160688239) has the molecular formula C72H85N21O21P4S and a molecular weight of 1736.56 g/mol. Its IUPAC name is 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
• PubChem CID: 160688239
• Molecular Formula: C72H85N21O21P4S
• Molecular Weight: 1736.56 g/mol
• Exact Mass: 1735.49
• IUPAC Name: 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
• SMILES: COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.N#Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1
• InChI: InChI=1S/C18H19N6O5P.C18H22N5O6P.C18H22N5O5PS.C18H22N5O5P/c19-9-12-1-3-13(4-2-12)14-5-7-28-30(26,29-14)11-27-8-6-24-10-21-15-16(24)22-18(20)23-17(15)25;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;1-30-13-4-2-12(3-5-13)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;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/h1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2*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)
• InChIKey: RPBDWMBDUOJDCT-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 570.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1736.56
LogP ≤ 5	9.10
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-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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

The IUPAC name of 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (CID 160688239) is 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.

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

The canonical SMILES for 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.N#Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.

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

The InChIKey is RPBDWMBDUOJDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N6O5P.C18H22N5O6P.C18H22N5O5PS.C18H22N5O5P/c19-9-12-1-3-13(4-2-12)14-5-7-28-30(26,29-14)11-27-8-6-24-10-21-15-16(24)22-18(20)23-17(15)25;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;1-30-13-4-2-12(3-5-13)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;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/h1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2*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).

What are the key properties of 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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile has a molecular weight of 1736.56 g/mol, XLogP of 9.10, 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-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-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is sourced from PubChem (CID 160688239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).