2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one

C81H90BrClFN21O22P4 — CID 158949795

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158949795) has the molecular formula C81H90BrClFN21O22P4 and a molecular weight of 1967.99 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 158949795
• Molecular Formula: C81H90BrClFN21O22P4
• Molecular Weight: 1967.99 g/mol
• Exact Mass: 1965.44
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)o1.[C-]#[N+]c1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1
• InChI: InChI=1S/C22H25FN5O6P.C21H23BrN5O6P.C21H23ClN5O6P.C17H19N6O4P/c1-14-3-5-16(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;2*1-14-5-6-17(33-14)11-32-34(29,31-10-15-3-2-4-16(22)9-15)13-30-8-7-27-12-24-18-19(27)25-21(23)26-20(18)28;1-19-13-5-3-12(4-6-13)9-27-28(2,25)11-26-8-7-23-10-20-14-15(23)21-17(18)22-16(14)24/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H3,24,26,27,29);2*2-6,9,12H,7-8,10-11,13H2,1H3,(H3,23,25,26,28);3-6,10H,7-9,11H2,2H3,(H3,18,21,22,24)
• InChIKey: JLGXKHQCQUNGIL-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 571.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.99
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158949795) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)o1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)o1.[C-]#[N+]c1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is JLGXKHQCQUNGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN5O6P.C21H23BrN5O6P.C21H23ClN5O6P.C17H19N6O4P/c1-14-3-5-16(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;2*1-14-5-6-17(33-14)11-32-34(29,31-10-15-3-2-4-16(22)9-15)13-30-8-7-27-12-24-18-19(27)25-21(23)26-20(18)28;1-19-13-5-3-12(4-6-13)9-27-28(2,25)11-26-8-7-23-10-20-14-15(23)21-17(18)22-16(14)24/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H3,24,26,27,29);2*2-6,9,12H,7-8,10-11,13H2,1H3,(H3,23,25,26,28);3-6,10H,7-9,11H2,2H3,(H3,18,21,22,24).

What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1967.99 g/mol, XLogP of 13.83, 41 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(4-isocyanophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158949795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).