2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C25H23ClN5O8P — CID 137014494

About 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014494) has the molecular formula C25H23ClN5O8P and a molecular weight of 587.91 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014494
• Molecular Formula: C25H23ClN5O8P
• Molecular Weight: 587.91 g/mol
• Exact Mass: 587.10
• IUPAC Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(=O)(OCc2ccccc2)OCc2oc(=O)oc2-c2ccc(Cl)cc2)c(=O)[nH]1
• InChI: InChI=1S/C25H23ClN5O8P/c26-18-8-6-17(7-9-18)21-19(38-25(33)39-21)13-37-40(34,36-12-16-4-2-1-3-5-16)15-35-11-10-31-14-28-20-22(31)29-24(27)30-23(20)32/h1-9,14H,10-13,15H2,(H3,27,29,30,32)
• InChIKey: RZTHXLFUNPEYHW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.91
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014494) is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2ccccc2)OCc2oc(=O)oc2-c2ccc(Cl)cc2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is RZTHXLFUNPEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN5O8P/c26-18-8-6-17(7-9-18)21-19(38-25(33)39-21)13-37-40(34,36-12-16-4-2-1-3-5-16)15-35-11-10-31-14-28-20-22(31)29-24(27)30-23(20)32/h1-9,14H,10-13,15H2,(H3,27,29,30,32).

What are the key properties of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 587.91 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).