2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one

C25H27BrN5O7P — CID 145045812

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145045812) has the molecular formula C25H27BrN5O7P and a molecular weight of 620.40 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 145045812
• Molecular Formula: C25H27BrN5O7P
• Molecular Weight: 620.40 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(C(=O)COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1OC
• InChI: InChI=1S/C25H27BrN5O7P/c1-34-20-7-6-17(11-21(20)35-2)19(32)13-38-39(37-12-16-4-3-5-18(26)10-16)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33)
• InChIKey: UOYKBHBPPUWUAG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 152.81 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	3.88
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-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145045812) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1OC.

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

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

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 620.40 g/mol, XLogP of 3.88, 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-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145045812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).