2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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

C73H87N21O22P4S — CID 161375665

About 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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 161375665) has the molecular formula C73H87N21O22P4S and a molecular weight of 1766.59 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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: 161375665
• Molecular Formula: C73H87N21O22P4S
• Molecular Weight: 1766.59 g/mol
• Exact Mass: 1765.50
• IUPAC Name: 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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.COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.CSc1ccc(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/C19H24N5O6P.C18H19N6O5P.C18H22N5O6P.C18H22N5O5PS/c1-12-9-13(3-4-14(12)27-2)15-5-7-29-31(26,30-15)11-28-8-6-24-10-21-16-17(24)22-19(20)23-18(16)25;19-9-12-1-3-13(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/h3-4,9-10,15H,5-8,11H2,1-2H3,(H3,20,22,23,25);1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2*2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24)
• InChIKey: VRAUYEOABXPFCH-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 579.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.59
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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 161375665) is 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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.COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.CSc1ccc(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-methoxy-3-methylphenyl)-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-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 VRAUYEOABXPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O6P.C18H19N6O5P.C18H22N5O6P.C18H22N5O5PS/c1-12-9-13(3-4-14(12)27-2)15-5-7-29-31(26,30-15)11-28-8-6-24-10-21-16-17(24)22-19(20)23-18(16)25;19-9-12-1-3-13(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/h3-4,9-10,15H,5-8,11H2,1-2H3,(H3,20,22,23,25);1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2*2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24).

What are the key properties of 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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-methoxy-3-methylphenyl)-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-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 1766.59 g/mol, XLogP of 9.11, 27 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-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-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 161375665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).