2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C25H27BrN5O7P — CID 137014188

About 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 137014188) has the molecular formula C25H27BrN5O7P and a molecular weight of 620.40 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014188
• Molecular Formula: C25H27BrN5O7P
• Molecular Weight: 620.40 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C25H27BrN5O7P/c1-35-20-7-5-18(6-8-20)21(32)15-38-39(34,37-14-17-3-2-4-19(26)13-17)12-11-36-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33)
• InChIKey: QUVQXLQRHOKDCX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 137014188) is 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.

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

The InChIKey is QUVQXLQRHOKDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O7P/c1-35-20-7-5-18(6-8-20)21(32)15-38-39(34,37-14-17-3-2-4-19(26)13-17)12-11-36-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33).

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

2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 620.40 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).