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

C26H28ClN5O8 — CID 146276852

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 146276852) has the molecular formula C26H28ClN5O8 and a molecular weight of 573.99 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)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-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 146276852
• Molecular Formula: C26H28ClN5O8
• Molecular Weight: 573.99 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)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(CC)CC)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C26H28ClN5O8/c1-4-25(38)16(13-39-26(22(34)35,23(36)37)12-15-10-8-7-9-11-15)40-21(18(25)33)32-14-28-17-19(31(5-2)6-3)29-24(27)30-20(17)32/h1,7-11,14,16,18,21,33,38H,5-6,12-13H2,2-3H3,(H,34,35)(H,36,37)/t16-,18+,21-,25-/m1/s1
• InChIKey: TUIKTETWMKVNBI-ZSZPVPIUSA-N
• XLogP: 1.12
• TPSA: 180.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.99
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
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-(diethylamino)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-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 146276852) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)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-(diethylamino)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-(diethylamino)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(CC)CC)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is TUIKTETWMKVNBI-ZSZPVPIUSA-N. The full InChI is InChI=1S/C26H28ClN5O8/c1-4-25(38)16(13-39-26(22(34)35,23(36)37)12-15-10-8-7-9-11-15)40-21(18(25)33)32-14-28-17-19(31(5-2)6-3)29-24(27)30-20(17)32/h1,7-11,14,16,18,21,33,38H,5-6,12-13H2,2-3H3,(H,34,35)(H,36,37)/t16-,18+,21-,25-/m1/s1.

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 573.99 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 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-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 146276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).