[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

C29H32FN5O8P2 — CID 155444519

About [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444519) has the molecular formula C29H32FN5O8P2 and a molecular weight of 659.55 g/mol. Its IUPAC name is [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155444519
• Molecular Formula: C29H32FN5O8P2
• Molecular Weight: 659.55 g/mol
• Exact Mass: 659.17
• IUPAC Name: [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NCc3ccccc3)nc(C#Cc3ccccc3)nc21
• InChI: InChI=1S/C29H32FN5O8P2/c1-2-9-22(17-43-45(41,42)19-44(38,39)40)26(36)24(30)29(37)35-18-32-25-27(31-16-21-12-7-4-8-13-21)33-23(34-28(25)35)15-14-20-10-5-3-6-11-20/h3-13,18,24,26,29,36-37H,2,16-17,19H2,1H3,(H,41,42)(H,31,33,34)(H2,38,39,40)/b22-9-/t24-,26+,29+/m0/s1
• InChIKey: IAFSWHLNAFIFNS-PIJVHHBOSA-N
• XLogP: 3.70
• TPSA: 200.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444519) is [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NCc3ccccc3)nc(C#Cc3ccccc3)nc21.

What is the InChIKey of [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is IAFSWHLNAFIFNS-PIJVHHBOSA-N. The full InChI is InChI=1S/C29H32FN5O8P2/c1-2-9-22(17-43-45(41,42)19-44(38,39)40)26(36)24(30)29(37)35-18-32-25-27(31-16-21-12-7-4-8-13-21)33-23(34-28(25)35)15-14-20-10-5-3-6-11-20/h3-13,18,24,26,29,36-37H,2,16-17,19H2,1H3,(H,41,42)(H,31,33,34)(H2,38,39,40)/b22-9-/t24-,26+,29+/m0/s1.

What are the key properties of [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?

[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 659.55 g/mol, XLogP of 3.70, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).