2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C24H31ClN5O6P — CID 136953866

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

2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953866) has the molecular formula C24H31ClN5O6P and a molecular weight of 551.97 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953866
• Molecular Formula: C24H31ClN5O6P
• Molecular Weight: 551.97 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCCP(=O)(OCC(=O)C2CCCCC2)OCc2cccc(Cl)c2)c(=O)[nH]1
• InChI: InChI=1S/C24H31ClN5O6P/c25-19-8-4-5-17(13-19)14-35-37(33,36-15-20(31)18-6-2-1-3-7-18)12-11-34-10-9-30-16-27-21-22(30)28-24(26)29-23(21)32/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H3,26,28,29,32)
• InChIKey: DWYKLJNEZMIGAC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.97
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953866) is 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCCP(=O)(OCC(=O)C2CCCCC2)OCc2cccc(Cl)c2)c(=O)[nH]1.

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

The InChIKey is DWYKLJNEZMIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN5O6P/c25-19-8-4-5-17(13-19)14-35-37(33,36-15-20(31)18-6-2-1-3-7-18)12-11-34-10-9-30-16-27-21-22(30)28-24(26)29-23(21)32/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H3,26,28,29,32).

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

2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 551.97 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).