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

C72H88N20O23P4S2 — CID 160770992

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;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-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;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 160770992) has the molecular formula C72H88N20O23P4S2 and a molecular weight of 1789.64 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;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-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;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 160770992
• Molecular Formula: C72H88N20O23P4S2
• Molecular Weight: 1789.64 g/mol
• Exact Mass: 1788.47
• 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;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.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1
• InChI: InChI=1S/C18H22N5O7PS.C18H22N5O6P.C18H22N5O5PS.C18H22N5O5P/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;1-30-13-4-2-12(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/h2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);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: RZHUJXKZZUAVRP-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 580.77 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	1789.64
LogP ≤ 5	8.63
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-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;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-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;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (CID 160770992) 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;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-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;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-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;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.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.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;2-amino-9-[2-[[4-(4-methylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is RZHUJXKZZUAVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O7PS.C18H22N5O6P.C18H22N5O5PS.C18H22N5O5P/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;1-30-13-4-2-12(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/h2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24);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;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-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;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 1789.64 g/mol, XLogP of 8.63, 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-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;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 160770992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).