[(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

C27H38N8O7 — CID 91535858

About [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

[(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (PubChem CID 91535858) has the molecular formula C27H38N8O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• PubChem CID: 91535858
• Molecular Formula: C27H38N8O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)C(C)C)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)on1
• InChI: InChI=1S/C27H38N8O7/c1-4-17-11-19(42-33-17)21-22(39-14-37)23(40-15-38)26(41-21)35-13-29-20-24(30-18(12-36)16(2)3)31-27(32-25(20)35)28-7-10-34-8-5-6-9-34/h11,13-16,18,21-23,26,36H,4-10,12H2,1-3H3,(H2,28,30,31,32)/t18-,21-,22-,23-,26-/m1/s1
• InChIKey: RXYQPBXFBXZHRC-BQVKLXRGSA-N
• XLogP: 1.67
• TPSA: 178.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The IUPAC name of [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (CID 91535858) is [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

What is the SMILES notation for [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The canonical SMILES for [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)C(C)C)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)on1.

What is the InChIKey of [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The InChIKey is RXYQPBXFBXZHRC-BQVKLXRGSA-N. The full InChI is InChI=1S/C27H38N8O7/c1-4-17-11-19(42-33-17)21-22(39-14-37)23(40-15-38)26(41-21)35-13-29-20-24(30-18(12-36)16(2)3)31-27(32-25(20)35)28-7-10-34-8-5-6-9-34/h11,13-16,18,21-23,26,36H,4-10,12H2,1-3H3,(H2,28,30,31,32)/t18-,21-,22-,23-,26-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

[(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate has a molecular weight of 586.65 g/mol, XLogP of 1.67, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is sourced from PubChem (CID 91535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).