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

C24H25ClF2N5O7P — CID 145045957

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145045957) has the molecular formula C24H25ClF2N5O7P and a molecular weight of 599.92 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 145045957
• Molecular Formula: C24H25ClF2N5O7P
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.11
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(OCc2cccc(Cl)c2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1
• InChI: InChI=1S/C24H25ClF2N5O7P/c25-16-3-1-2-14(8-16)10-36-40(13-35-7-6-32-12-29-18-20(32)30-22(28)31-21(18)33)37-11-17-19(39-23(34)38-17)15-4-5-24(26,27)9-15/h1-3,8,12,15H,4-7,9-11,13H2,(H3,28,30,31,33)
• InChIKey: KGEDMRVQSMLPKB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 160.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	4.52
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-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145045957) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(OCc2cccc(Cl)c2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1.

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

The InChIKey is KGEDMRVQSMLPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N5O7P/c25-16-3-1-2-14(8-16)10-36-40(13-35-7-6-32-12-29-18-20(32)30-22(28)31-21(18)33)37-11-17-19(39-23(34)38-17)15-4-5-24(26,27)9-15/h1-3,8,12,15H,4-7,9-11,13H2,(H3,28,30,31,33).

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 599.92 g/mol, XLogP of 4.52, 12 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-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145045957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).