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

C35H57ClN5O6P — CID 136953834

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953834) has the molecular formula C35H57ClN5O6P and a molecular weight of 710.30 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953834
• Molecular Formula: C35H57ClN5O6P
• Molecular Weight: 710.30 g/mol
• Exact Mass: 709.37
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
• InChI: InChI=1S/C35H57ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-24-25-46-48(43,47-27-30-19-18-20-31(36)26-30)29-45-23-21-41-28-38-32-33(41)39-35(37)40-34(32)42/h18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,37,39,40,42)
• InChIKey: NYCWSPWQWTZTFT-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.30
LogP ≤ 5	9.03
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-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953834) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.

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

The InChIKey is NYCWSPWQWTZTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-24-25-46-48(43,47-27-30-19-18-20-31(36)26-30)29-45-23-21-41-28-38-32-33(41)39-35(37)40-34(32)42/h18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,37,39,40,42).

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 710.30 g/mol, XLogP of 9.03, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).