[2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

C20H25ClFN5O8P2 — CID 158594151

About [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

[2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 158594151) has the molecular formula C20H25ClFN5O8P2 and a molecular weight of 579.85 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 158594151
• Molecular Formula: C20H25ClFN5O8P2
• Molecular Weight: 579.85 g/mol
• Exact Mass: 579.09
• IUPAC Name: [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)c1ccc(F)cc1
• InChI: InChI=1S/C20H25ClFN5O8P2/c1-10(11-2-4-12(22)5-3-11)24-17-14-18(26-20(21)25-17)27(8-23-14)19-16(29)15(28)13(35-19)6-7-36(30,31)9-37(32,33)34/h2-5,8,10,13,15-16,19,28-29H,6-7,9H2,1H3,(H,30,31)(H,24,25,26)(H2,32,33,34)/t10-,13+,15-,16?,19+/m0/s1
• InChIKey: MRJGIHPTMQNFIH-IEVLALGNSA-N
• XLogP: 2.21
• TPSA: 200.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.85
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (CID 158594151) is [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)c1ccc(F)cc1.

What is the InChIKey of [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MRJGIHPTMQNFIH-IEVLALGNSA-N. The full InChI is InChI=1S/C20H25ClFN5O8P2/c1-10(11-2-4-12(22)5-3-11)24-17-14-18(26-20(21)25-17)27(8-23-14)19-16(29)15(28)13(35-19)6-7-36(30,31)9-37(32,33)34/h2-5,8,10,13,15-16,19,28-29H,6-7,9H2,1H3,(H,30,31)(H,24,25,26)(H2,32,33,34)/t10-,13+,15-,16?,19+/m0/s1.

What are the key properties of [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

[2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 579.85 g/mol, XLogP of 2.21, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 158594151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).