2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C65H81ClFN21O17P4 — CID 162083394

About 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 162083394) has the molecular formula C65H81ClFN21O17P4 and a molecular weight of 1606.84 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 162083394
• Molecular Formula: C65H81ClFN21O17P4
• Molecular Weight: 1606.84 g/mol
• Exact Mass: 1605.47
• IUPAC Name: 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1Cl.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.Cc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1
• InChI: InChI=1S/C17H21ClN5O5P.C17H22N5O4P.C16H19FN5O4P.C15H19N6O4P/c1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-12-3-5-13(6-4-12)9-26-27(2,24)11-25-8-7-22-10-19-14-15(22)20-17(18)21-16(14)23;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23;1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);3-6,10H,7-9,11H2,1-2H3,(H3,18,20,21,23);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23);2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22)
• InChIKey: ZCQDTXOYGCOKEI-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 522.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.84
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 162083394) is 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1Cl.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.Cc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is ZCQDTXOYGCOKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN5O5P.C17H22N5O4P.C16H19FN5O4P.C15H19N6O4P/c1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-12-3-5-13(6-4-12)9-26-27(2,24)11-25-8-7-22-10-19-14-15(22)20-17(18)21-16(14)23;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23;1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);3-6,10H,7-9,11H2,1-2H3,(H3,18,20,21,23);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23);2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22).

What are the key properties of 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1606.84 g/mol, XLogP of 7.71, 33 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 162083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).