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

C27H35N9O3 — CID 110163539

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

1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one (PubChem CID 110163539) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
• PubChem CID: 110163539
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
• SMILES: Cn1c(CCCC(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c(N)nc(N)nc42)CO3)nc2ccccc21
• InChI: InChI=1S/C27H35N9O3/c1-26(38)15-27(39-14-19(26)36-16-30-22-23(28)32-25(29)33-24(22)36)10-12-35(13-11-27)21(37)9-5-8-20-31-17-6-3-4-7-18(17)34(20)2/h3-4,6-7,16,19,38H,5,8-15H2,1-2H3,(H4,28,29,32,33)/t19-,26-/m1/s1
• InChIKey: GEXMVNIULHBVLH-NIYFSFCBSA-N
• XLogP: 1.97
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one (CID 110163539) is 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one.

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

The canonical SMILES for 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one is Cn1c(CCCC(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c(N)nc(N)nc42)CO3)nc2ccccc21.

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

The InChIKey is GEXMVNIULHBVLH-NIYFSFCBSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-26(38)15-27(39-14-19(26)36-16-30-22-23(28)32-25(29)33-24(22)36)10-12-35(13-11-27)21(37)9-5-8-20-31-17-6-3-4-7-18(17)34(20)2/h3-4,6-7,16,19,38H,5,8-15H2,1-2H3,(H4,28,29,32,33)/t19-,26-/m1/s1.

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

1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one has a molecular weight of 533.64 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one is sourced from PubChem (CID 110163539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).