[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C24H29N9O3 — CID 155989811

About [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 155989811) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
• PubChem CID: 155989811
• Molecular Formula: C24H29N9O3
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.24
• IUPAC Name: [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
• SMILES: Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@H](n3cnc5c(N)nc(N)nc53)[C@@](C)(O)CO4)cc2[nH]1
• InChI: InChI=1S/C24H29N9O3/c1-13-28-15-4-3-14(9-16(15)29-13)21(34)32-7-5-24(6-8-32)10-17(23(2,35)11-36-24)33-12-27-18-19(25)30-22(26)31-20(18)33/h3-4,9,12,17,35H,5-8,10-11H2,1-2H3,(H,28,29)(H4,25,26,30,31)/t17-,23-/m0/s1
• InChIKey: JPXBTDVEEKBAIY-SBUREZEXSA-N
• XLogP: 1.56
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?

The IUPAC name of [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 155989811) is [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

What is the SMILES notation for [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?

The canonical SMILES for [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@H](n3cnc5c(N)nc(N)nc53)[C@@](C)(O)CO4)cc2[nH]1.

What is the InChIKey of [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?

The InChIKey is JPXBTDVEEKBAIY-SBUREZEXSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-13-28-15-4-3-14(9-16(15)29-13)21(34)32-7-5-24(6-8-32)10-17(23(2,35)11-36-24)33-12-27-18-19(25)30-22(26)31-20(18)33/h3-4,9,12,17,35H,5-8,10-11H2,1-2H3,(H,28,29)(H4,25,26,30,31)/t17-,23-/m0/s1.

What are the key properties of [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?

[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 491.56 g/mol, XLogP of 1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 155989811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).