1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

C26H32N8O4 — CID 110162956

About 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (PubChem CID 110162956) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
• PubChem CID: 110162956
• Molecular Formula: C26H32N8O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
• SMILES: Cc1ccc2nc(COCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)CO4)[nH]c2c1
• InChI: InChI=1S/C26H32N8O4/c1-16-3-4-17-18(9-16)32-20(31-17)11-37-12-21(35)33-7-5-26(6-8-33)13-25(2,36)19(10-38-26)34-15-30-22-23(27)28-14-29-24(22)34/h3-4,9,14-15,19,36H,5-8,10-13H2,1-2H3,(H,31,32)(H2,27,28,29)/t19-,25-/m1/s1
• InChIKey: WTUMOXPEGKODMF-KBMIEXCESA-N
• XLogP: 1.88
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?

The IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (CID 110162956) is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.

What is the SMILES notation for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?

The canonical SMILES for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is Cc1ccc2nc(COCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)CO4)[nH]c2c1.

What is the InChIKey of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?

The InChIKey is WTUMOXPEGKODMF-KBMIEXCESA-N. The full InChI is InChI=1S/C26H32N8O4/c1-16-3-4-17-18(9-16)32-20(31-17)11-37-12-21(35)33-7-5-26(6-8-33)13-25(2,36)19(10-38-26)34-15-30-22-23(27)28-14-29-24(22)34/h3-4,9,14-15,19,36H,5-8,10-13H2,1-2H3,(H,31,32)(H2,27,28,29)/t19-,25-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone has a molecular weight of 520.59 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is sourced from PubChem (CID 110162956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).