2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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

C112H123Br4FN25O32P5 — CID 158068992

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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 158068992) has the molecular formula C112H123Br4FN25O32P5 and a molecular weight of 2824.84 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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: 158068992
• Molecular Formula: C112H123Br4FN25O32P5
• Molecular Weight: 2824.84 g/mol
• Exact Mass: 2819.42
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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
• 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.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2cccc(Br)c2)c(=O)[nH]1
• InChI: InChI=1S/C25H27BrN5O7P.2C24H25BrN5O6P.C20H23BrN5O6P.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;21-15-3-1-2-13(8-15)9-31-33(29,32-10-16(27)14-4-5-14)12-30-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28;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);1-3,8,11,14H,4-7,9-10,12H2,(H3,22,24,25,28);3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27)
• InChIKey: FLPAXQVHUZBTFF-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 775.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 52
• Rotatable Bonds: 61
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.84
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	52

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-cyclopropyl-2-oxoethoxy)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?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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 (CID 158068992) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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.

What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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?

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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 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.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2cccc(Br)c2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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?

The InChIKey is FLPAXQVHUZBTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O7P.2C24H25BrN5O6P.C20H23BrN5O6P.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;21-15-3-1-2-13(8-15)9-31-33(29,32-10-16(27)14-4-5-14)12-30-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28;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);1-3,8,11,14H,4-7,9-10,12H2,(H3,22,24,25,28);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-cyclopropyl-2-oxoethoxy)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?

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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 2824.84 g/mol, XLogP of 16.86, 61 rotatable bonds, 10 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)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 is sourced from PubChem (CID 158068992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).