(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

C26H40N8O5 — CID 70140365

About (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70140365) has the molecular formula C26H40N8O5 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 70140365
• Molecular Formula: C26H40N8O5
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.31
• IUPAC Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)C(C)C)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C26H40N8O5/c1-4-16-12-18(39-32-16)22-20(36)21(37)25(38-22)34-14-28-19-23(29-17(13-35)15(2)3)30-26(31-24(19)34)27-8-11-33-9-6-5-7-10-33/h12,14-15,17,20-22,25,35-37H,4-11,13H2,1-3H3,(H2,27,29,30,31)/t17?,20-,21+,22+,25+/m0/s1
• InChIKey: RGHOGZCQKRWGQH-YMEPECGOSA-N
• XLogP: 1.70
• TPSA: 166.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (CID 70140365) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)C(C)C)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1.

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

The InChIKey is RGHOGZCQKRWGQH-YMEPECGOSA-N. The full InChI is InChI=1S/C26H40N8O5/c1-4-16-12-18(39-32-16)22-20(36)21(37)25(38-22)34-14-28-19-23(29-17(13-35)15(2)3)30-26(31-24(19)34)27-8-11-33-9-6-5-7-10-33/h12,14-15,17,20-22,25,35-37H,4-11,13H2,1-3H3,(H2,27,29,30,31)/t17?,20-,21+,22+,25+/m0/s1.

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

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 544.66 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70140365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).