2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C105H126BrClF2N20O24P4 — CID 157196104

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157196104) has the molecular formula C105H126BrClF2N20O24P4 and a molecular weight of 2329.53 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 157196104
• Molecular Formula: C105H126BrClF2N20O24P4
• Molecular Weight: 2329.53 g/mol
• Exact Mass: 2326.70
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1)OCc1ccccc1
• InChI: InChI=1S/C27H33FN5O6P.C26H31BrN5O6P.C26H31ClN5O6P.C26H31FN5O6P/c1-3-22(37-14-20-7-5-4-6-8-20)16-39-40(35,38-15-21-10-9-19(2)23(28)13-21)18-36-12-11-33-17-30-24-25(33)31-27(29)32-26(24)34;3*1-2-22(36-14-19-7-4-3-5-8-19)16-38-39(34,37-15-20-9-6-10-21(27)13-20)18-35-12-11-32-17-29-23-24(32)30-26(28)31-25(23)33/h4-10,13,17,22H,3,11-12,14-16,18H2,1-2H3,(H3,29,31,32,34);3*3-10,13,17,22H,2,11-12,14-16,18H2,1H3,(H3,28,30,31,33)
• InChIKey: AQGQGTVBETWXEO-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 574.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 60
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2329.53
LogP ≤ 5	18.39
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-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157196104) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1)OCc1ccccc1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is AQGQGTVBETWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN5O6P.C26H31BrN5O6P.C26H31ClN5O6P.C26H31FN5O6P/c1-3-22(37-14-20-7-5-4-6-8-20)16-39-40(35,38-15-21-10-9-19(2)23(28)13-21)18-36-12-11-33-17-30-24-25(33)31-27(29)32-26(24)34;3*1-2-22(36-14-19-7-4-3-5-8-19)16-38-39(34,37-15-20-9-6-10-21(27)13-20)18-35-12-11-32-17-29-23-24(32)30-26(28)31-25(23)33/h4-10,13,17,22H,3,11-12,14-16,18H2,1-2H3,(H3,29,31,32,34);3*3-10,13,17,22H,2,11-12,14-16,18H2,1H3,(H3,28,30,31,33).

What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2329.53 g/mol, XLogP of 18.39, 60 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157196104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).