1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one

C28H37N9O3 — CID 110163271

About 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one

1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one (PubChem CID 110163271) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
• PubChem CID: 110163271
• Molecular Formula: C28H37N9O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.30
• IUPAC Name: 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
• SMILES: CCn1c(CCCC(=O)N2CCC3(CC2)C[C@H](n2cnc4c(N)nc(N)nc42)[C@@](C)(O)CO3)nc2ccccc21
• InChI: InChI=1S/C28H37N9O3/c1-3-36-19-8-5-4-7-18(19)32-21(36)9-6-10-22(38)35-13-11-28(12-14-35)15-20(27(2,39)16-40-28)37-17-31-23-24(29)33-26(30)34-25(23)37/h4-5,7-8,17,20,39H,3,6,9-16H2,1-2H3,(H4,29,30,33,34)/t20-,27-/m0/s1
• InChIKey: HKNITSCJDFPKMT-DCFHFQCYSA-N
• XLogP: 2.46
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one?

The IUPAC name of 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one (CID 110163271) is 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one.

What is the SMILES notation for 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one?

The canonical SMILES for 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one is CCn1c(CCCC(=O)N2CCC3(CC2)C[C@H](n2cnc4c(N)nc(N)nc42)[C@@](C)(O)CO3)nc2ccccc21.

What is the InChIKey of 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one?

The InChIKey is HKNITSCJDFPKMT-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-3-36-19-8-5-4-7-18(19)32-21(36)9-6-10-22(38)35-13-11-28(12-14-35)15-20(27(2,39)16-40-28)37-17-31-23-24(29)33-26(30)34-25(23)37/h4-5,7-8,17,20,39H,3,6,9-16H2,1-2H3,(H4,29,30,33,34)/t20-,27-/m0/s1.

What are the key properties of 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one?

1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one has a molecular weight of 547.66 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one is sourced from PubChem (CID 110163271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).