2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C88H102ClFN20O26P4S — CID 158936902

About 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158936902) has the molecular formula C88H102ClFN20O26P4S and a molecular weight of 2066.31 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 158936902
• Molecular Formula: C88H102ClFN20O26P4S
• Molecular Weight: 2066.31 g/mol
• Exact Mass: 2064.56
• IUPAC Name: 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(Cl)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(S(C)(=O)=O)cc2)o1
• InChI: InChI=1S/C22H25ClN5O6P.C22H25FN5O6P.C22H26N5O8PS.C22H26N5O6P/c2*1-14-3-5-16(9-18(14)23)10-32-35(30,33-11-17-6-4-15(2)34-17)13-31-8-7-28-12-25-19-20(28)26-22(24)27-21(19)29;1-15-3-6-17(35-15)12-34-36(29,33-11-16-4-7-18(8-5-16)37(2,30)31)14-32-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28;1-15-3-6-17(7-4-15)11-31-34(29,32-12-18-8-5-16(2)33-18)14-30-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28/h2*3-6,9,12H,7-8,10-11,13H2,1-2H3,(H3,24,26,27,29);3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28);3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28)
• InChIKey: JJTLYSOMNRDQOB-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 624.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 45
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.31
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

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-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158936902) is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(Cl)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(S(C)(=O)=O)cc2)o1.

What is the InChIKey of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is JJTLYSOMNRDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN5O6P.C22H25FN5O6P.C22H26N5O8PS.C22H26N5O6P/c2*1-14-3-5-16(9-18(14)23)10-32-35(30,33-11-17-6-4-15(2)34-17)13-31-8-7-28-12-25-19-20(28)26-22(24)27-21(19)29;1-15-3-6-17(35-15)12-34-36(29,33-11-16-4-7-18(8-5-16)37(2,30)31)14-32-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28;1-15-3-6-17(7-4-15)11-31-34(29,32-12-18-8-5-16(2)33-18)14-30-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28/h2*3-6,9,12H,7-8,10-11,13H2,1-2H3,(H3,24,26,27,29);3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28);3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28).

What are the key properties of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2066.31 g/mol, XLogP of 13.94, 45 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158936902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).