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

C24H26F2N5O8P — CID 137014459

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

2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014459) has the molecular formula C24H26F2N5O8P and a molecular weight of 581.47 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014459
• Molecular Formula: C24H26F2N5O8P
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(=O)(OCc2ccccc2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1
• InChI: InChI=1S/C24H26F2N5O8P/c25-24(26)7-6-16(10-24)19-17(38-23(33)39-19)12-37-40(34,36-11-15-4-2-1-3-5-15)14-35-9-8-31-13-28-18-20(31)29-22(27)30-21(18)32/h1-5,13,16H,6-12,14H2,(H3,27,29,30,32)
• InChIKey: IPWINKAVBQVLEV-UHFFFAOYSA-N
• XLogP: 3.75
• 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	581.47
LogP ≤ 5	3.75
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-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014459) is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2ccccc2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1.

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

The InChIKey is IPWINKAVBQVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N5O8P/c25-24(26)7-6-16(10-24)19-17(38-23(33)39-19)12-37-40(34,36-11-15-4-2-1-3-5-15)14-35-9-8-31-13-28-18-20(31)29-22(27)30-21(18)32/h1-5,13,16H,6-12,14H2,(H3,27,29,30,32).

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

2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 581.47 g/mol, XLogP of 3.75, 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-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).