2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C92H100Br3FN20O26P4 — CID 157318448

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157318448) has the molecular formula C92H100Br3FN20O26P4 and a molecular weight of 2284.53 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 157318448
• Molecular Formula: C92H100Br3FN20O26P4
• Molecular Weight: 2284.53 g/mol
• Exact Mass: 2280.36
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(C)=O)cc1F.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C25H27BrN5O7P.2C24H25BrN5O6P.C19H23FN5O7P/c1-16-6-7-18(11-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)10-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;2*1-16-5-7-18(8-6-16)20(31)13-36-37(33,35-12-17-3-2-4-19(25)11-17)15-34-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32;1-12(26)8-31-33(28,32-9-13-3-4-15(29-2)14(20)7-13)11-30-6-5-25-10-22-16-17(25)23-19(21)24-18(16)27/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2*2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27)
• InChIKey: BDWPEQYUBODUCX-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 624.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 49
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2284.53
LogP ≤ 5	14.02
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-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157318448) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(C)=O)cc1F.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.

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

The InChIKey is BDWPEQYUBODUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O7P.2C24H25BrN5O6P.C19H23FN5O7P/c1-16-6-7-18(11-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)10-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;2*1-16-5-7-18(8-6-16)20(31)13-36-37(33,35-12-17-3-2-4-19(25)11-17)15-34-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32;1-12(26)8-31-33(28,32-9-13-3-4-15(29-2)14(20)7-13)11-30-6-5-25-10-22-16-17(25)23-19(21)24-18(16)27/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2*2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27).

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2284.53 g/mol, XLogP of 14.02, 49 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-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157318448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).