[(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

C28H39N9O6 — CID 57190563

About [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate

[(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (PubChem CID 57190563) has the molecular formula C28H39N9O6 and a molecular weight of 597.68 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• PubChem CID: 57190563
• Molecular Formula: C28H39N9O6
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.30
• IUPAC Name: [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
• SMILES: CCC(CC)Nc1nc(NCCN2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](c2nnc(C3CC3)o2)[C@@H](OC=O)[C@H]1OC=O
• InChI: InChI=1S/C28H39N9O6/c1-3-18(4-2)31-23-19-24(33-28(32-23)29-10-13-36-11-6-5-7-12-36)37(14-30-19)27-22(41-16-39)20(40-15-38)21(42-27)26-35-34-25(43-26)17-8-9-17/h14-18,20-22,27H,3-13H2,1-2H3,(H2,29,31,32,33)/t20-,21+,22-,27-/m1/s1
• InChIKey: PYAJBXKITOBGFK-RSOWOKRSSA-N
• XLogP: 2.94
• TPSA: 171.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The IUPAC name of [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate (CID 57190563) is [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate.

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

The canonical SMILES for [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is CCC(CC)Nc1nc(NCCN2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](c2nnc(C3CC3)o2)[C@@H](OC=O)[C@H]1OC=O.

What is the InChIKey of [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate?

The InChIKey is PYAJBXKITOBGFK-RSOWOKRSSA-N. The full InChI is InChI=1S/C28H39N9O6/c1-3-18(4-2)31-23-19-24(33-28(32-23)29-10-13-36-11-6-5-7-12-36)37(14-30-19)27-22(41-16-39)20(40-15-38)21(42-27)26-35-34-25(43-26)17-8-9-17/h14-18,20-22,27H,3-13H2,1-2H3,(H2,29,31,32,33)/t20-,21+,22-,27-/m1/s1.

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

[(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate has a molecular weight of 597.68 g/mol, XLogP of 2.94, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-formyloxy-5-[6-(pentan-3-ylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate is sourced from PubChem (CID 57190563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).