2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

C31H29ClN4O6 — CID 159580774

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (PubChem CID 159580774) has the molecular formula C31H29ClN4O6 and a molecular weight of 589.05 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• PubChem CID: 159580774
• Molecular Formula: C31H29ClN4O6
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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(C[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C31H29ClN4O6/c1-2-31(40)24(16-41-23(29(38)39)14-18-8-4-3-5-9-18)42-28(26(31)37)36-17-33-25-22(34-30(32)35-27(25)36)15-20-13-12-19-10-6-7-11-21(19)20/h1,3-11,17,20,23-24,26,28,37,40H,12-16H2,(H,38,39)/t20-,23?,24-,26+,28-,31-/m1/s1
• InChIKey: BGSJXDBGMZFBIB-CBYMRIBMSA-N
• XLogP: 3.09
• TPSA: 139.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (CID 159580774) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]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(C[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The InChIKey is BGSJXDBGMZFBIB-CBYMRIBMSA-N. The full InChI is InChI=1S/C31H29ClN4O6/c1-2-31(40)24(16-41-23(29(38)39)14-18-8-4-3-5-9-18)42-28(26(31)37)36-17-33-25-22(34-30(32)35-27(25)36)15-20-13-12-19-10-6-7-11-21(19)20/h1,3-11,17,20,23-24,26,28,37,40H,12-16H2,(H,38,39)/t20-,23?,24-,26+,28-,31-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid has a molecular weight of 589.05 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 159580774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).