2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

C28H25ClFN5O6 — CID 162533485

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (PubChem CID 162533485) has the molecular formula C28H25ClFN5O6 and a molecular weight of 581.99 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• PubChem CID: 162533485
• Molecular Formula: C28H25ClFN5O6
• Molecular Weight: 581.99 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C28H25ClFN5O6/c1-2-28(39)20(14-40-19(26(37)38)12-16-7-4-3-5-8-16)41-25(22(28)36)35-15-32-21-23(33-27(29)34-24(21)35)31-13-17-9-6-10-18(30)11-17/h1,3-11,15,19-20,22,25,36,39H,12-14H2,(H,37,38)(H,31,33,34)/t19?,20-,22+,25-,28-/m1/s1
• InChIKey: DDFDCHAFKGPEEO-FQSOMRQASA-N
• XLogP: 2.57
• TPSA: 151.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.99
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (CID 162533485) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The InChIKey is DDFDCHAFKGPEEO-FQSOMRQASA-N. The full InChI is InChI=1S/C28H25ClFN5O6/c1-2-28(39)20(14-40-19(26(37)38)12-16-7-4-3-5-8-16)41-25(22(28)36)35-15-32-21-23(33-27(29)34-24(21)35)31-13-17-9-6-10-18(30)11-17/h1,3-11,15,19-20,22,25,36,39H,12-14H2,(H,37,38)(H,31,33,34)/t19?,20-,22+,25-,28-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid has a molecular weight of 581.99 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 162533485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).