2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C36H59ClN5O7P — CID 136953830

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

2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953830) has the molecular formula C36H59ClN5O7P and a molecular weight of 740.32 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953830
• Molecular Formula: C36H59ClN5O7P
• Molecular Weight: 740.32 g/mol
• Exact Mass: 739.38
• IUPAC Name: 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(Cl)c1
• InChI: InChI=1S/C36H59ClN5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-46-24-25-48-50(44,49-27-30-19-20-32(45-2)31(37)26-30)29-47-23-21-42-28-39-33-34(42)40-36(38)41-35(33)43/h19-20,26,28H,3-18,21-25,27,29H2,1-2H3,(H3,38,40,41,43)
• InChIKey: DSDHEKCJTHWHLE-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.32
LogP ≤ 5	9.04
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-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953830) is 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(Cl)c1.

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

The InChIKey is DSDHEKCJTHWHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59ClN5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-46-24-25-48-50(44,49-27-30-19-20-32(45-2)31(37)26-30)29-47-23-21-42-28-39-33-34(42)40-36(38)41-35(33)43/h19-20,26,28H,3-18,21-25,27,29H2,1-2H3,(H3,38,40,41,43).

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

2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 740.32 g/mol, XLogP of 9.04, 30 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-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).