[(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

C29H37N11O5 — CID 91213737

About [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

[(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (PubChem CID 91213737) has the molecular formula C29H37N11O5 and a molecular weight of 619.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• PubChem CID: 91213737
• Molecular Formula: C29H37N11O5
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.30
• IUPAC Name: [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCc5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1
• InChI: InChI=1S/C29H37N11O5/c1-2-40-36-26(35-37-40)23-22(43-18-41)24(44-19-42)28(45-23)39-17-32-21-25(30-12-11-20-9-5-3-6-10-20)33-29(34-27(21)39)31-13-16-38-14-7-4-8-15-38/h3,5-6,9-10,17-19,22-24,28H,2,4,7-8,11-16H2,1H3,(H2,30,31,33,34)/t22-,23+,24-,28-/m1/s1
• InChIKey: CRXMCVLBRNJITK-GFXAMXPBSA-N
• XLogP: 1.74
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (CID 91213737) is [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCc5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The InChIKey is CRXMCVLBRNJITK-GFXAMXPBSA-N. The full InChI is InChI=1S/C29H37N11O5/c1-2-40-36-26(35-37-40)23-22(43-18-41)24(44-19-42)28(45-23)39-17-32-21-25(30-12-11-20-9-5-3-6-10-20)33-29(34-27(21)39)31-13-16-38-14-7-4-8-15-38/h3,5-6,9-10,17-19,22-24,28H,2,4,7-8,11-16H2,1H3,(H2,30,31,33,34)/t22-,23+,24-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

[(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate has a molecular weight of 619.69 g/mol, XLogP of 1.74, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is sourced from PubChem (CID 91213737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).