2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid

C30H29ClN6O8 — CID 146276582

About 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid (PubChem CID 146276582) has the molecular formula C30H29ClN6O8 and a molecular weight of 637.05 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
• PubChem CID: 146276582
• Molecular Formula: C30H29ClN6O8
• Molecular Weight: 637.05 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C30H29ClN6O8/c1-3-29(42)20(16-44-30(26(39)40,27(41)43-4-2)14-18-8-6-5-7-9-18)45-25(22(29)38)37-17-34-21-23(35-28(31)36-24(21)37)33-15-19-10-12-32-13-11-19/h1,5-13,17,20,22,25,38,42H,4,14-16H2,2H3,(H,39,40)(H,33,35,36)/t20-,22+,25-,29-,30?/m1/s1
• InChIKey: IXBSBQSUFHKOBZ-SHAVVNPOSA-N
• XLogP: 1.76
• TPSA: 191.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.05
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid?

The IUPAC name of 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid (CID 146276582) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid.

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

The canonical SMILES for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is IXBSBQSUFHKOBZ-SHAVVNPOSA-N. The full InChI is InChI=1S/C30H29ClN6O8/c1-3-29(42)20(16-44-30(26(39)40,27(41)43-4-2)14-18-8-6-5-7-9-18)45-25(22(29)38)37-17-34-21-23(35-28(31)36-24(21)37)33-15-19-10-12-32-13-11-19/h1,5-13,17,20,22,25,38,42H,4,14-16H2,2H3,(H,39,40)(H,33,35,36)/t20-,22+,25-,29-,30?/m1/s1.

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

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid has a molecular weight of 637.05 g/mol, XLogP of 1.76, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 146276582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).