2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid

C32H31ClN4O7 — CID 158535522

About 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid (PubChem CID 158535522) has the molecular formula C32H31ClN4O7 and a molecular weight of 619.07 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid
• PubChem CID: 158535522
• Molecular Formula: C32H31ClN4O7
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.19
• IUPAC Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)CC)O[C@@H](n2cnc3c(CCc4ccccc4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C32H31ClN4O7/c1-3-23(38)32(29(40)41,17-21-13-9-6-10-14-21)43-18-24-31(42,4-2)26(39)28(44-24)37-19-34-25-22(35-30(33)36-27(25)37)16-15-20-11-7-5-8-12-20/h2,5-14,19,24,26,28,39,42H,3,15-18H2,1H3,(H,40,41)/t24-,26+,28-,31-,32?/m1/s1
• InChIKey: HNWYFKUBAIVUNM-UZABZIEJSA-N
• XLogP: 2.95
• TPSA: 156.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid (CID 158535522) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid.

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

The canonical SMILES for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)CC)O[C@@H](n2cnc3c(CCc4ccccc4)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is HNWYFKUBAIVUNM-UZABZIEJSA-N. The full InChI is InChI=1S/C32H31ClN4O7/c1-3-23(38)32(29(40)41,17-21-13-9-6-10-14-21)43-18-24-31(42,4-2)26(39)28(44-24)37-19-34-25-22(35-30(33)36-27(25)37)16-15-20-11-7-5-8-12-20/h2,5-14,19,24,26,28,39,42H,3,15-18H2,1H3,(H,40,41)/t24-,26+,28-,31-,32?/m1/s1.

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid has a molecular weight of 619.07 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid is sourced from PubChem (CID 158535522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).