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

C31H28ClN5O8 — CID 146276819

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 146276819) has the molecular formula C31H28ClN5O8 and a molecular weight of 634.05 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 146276819
• Molecular Formula: C31H28ClN5O8
• Molecular Weight: 634.05 g/mol
• Exact Mass: 633.16
• IUPAC Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C31H28ClN5O8/c1-2-30(43)21(15-44-31(27(39)40,28(41)42)14-17-8-4-3-5-9-17)45-26(23(30)38)37-16-33-22-24(35-29(32)36-25(22)37)34-20-13-12-18-10-6-7-11-19(18)20/h1,3-11,16,20-21,23,26,38,43H,12-15H2,(H,39,40)(H,41,42)(H,34,35,36)/t20-,21+,23-,26+,30+/m0/s1
• InChIKey: PSJZBBCOMSHGIY-ULDRQFMZSA-N
• XLogP: 2.37
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.05
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 146276819) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.

What is the SMILES notation for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is PSJZBBCOMSHGIY-ULDRQFMZSA-N. The full InChI is InChI=1S/C31H28ClN5O8/c1-2-30(43)21(15-44-31(27(39)40,28(41)42)14-17-8-4-3-5-9-17)45-26(23(30)38)37-16-33-22-24(35-29(32)36-25(22)37)34-20-13-12-18-10-6-7-11-19(18)20/h1,3-11,16,20-21,23,26,38,43H,12-15H2,(H,39,40)(H,41,42)(H,34,35,36)/t20-,21+,23-,26+,30+/m0/s1.

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 634.05 g/mol, XLogP of 2.37, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 146276819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).