2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

C29H26ClN5O8 — CID 146282665

About 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 146282665) has the molecular formula C29H26ClN5O8 and a molecular weight of 608.01 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 146282665
• Molecular Formula: C29H26ClN5O8
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.15
• IUPAC Name: 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-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)OC(n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C29H26ClN5O8/c1-2-28(41)19(15-42-29(25(37)38,26(39)40)13-17-9-5-3-6-10-17)43-24(21(28)36)35-16-32-20-22(33-27(30)34-23(20)35)31-14-18-11-7-4-8-12-18/h1,3-12,16,19,21,24,36,41H,13-15H2,(H,37,38)(H,39,40)(H,31,33,34)/t19-,21+,24?,28-/m1/s1
• InChIKey: AQTYPYCEBYTBRH-XMONCPFZSA-N
• XLogP: 1.88
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	1.88
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)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 146282665) is 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.

What is the SMILES notation for 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-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)OC(n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

The InChIKey is AQTYPYCEBYTBRH-XMONCPFZSA-N. The full InChI is InChI=1S/C29H26ClN5O8/c1-2-28(41)19(15-42-29(25(37)38,26(39)40)13-17-9-5-3-6-10-17)43-24(21(28)36)35-16-32-20-22(33-27(30)34-23(20)35)31-14-18-11-7-4-8-12-18/h1,3-12,16,19,21,24,36,41H,13-15H2,(H,37,38)(H,39,40)(H,31,33,34)/t19-,21+,24?,28-/m1/s1.

What are the key properties of 2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?

2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 608.01 g/mol, XLogP of 1.88, 11 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)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 146282665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).