8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

C29H32FN5O4 — CID 152814760

About 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 152814760) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 152814760
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3C[C@@H]4C[C@@H]4C3)nc1C)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C29H32FN5O4/c1-3-33-27-25(28(37)34(29(33)38)11-4-12-36)35(16-18-5-7-21(30)8-6-18)26(32-27)23-9-10-24(31-17(23)2)39-22-14-19-13-20(19)15-22/h5-10,19-20,22,36H,3-4,11-16H2,1-2H3/t19-,20+,22?
• InChIKey: SSDTYZJIZNZQMU-RLAPIPATSA-N
• XLogP: 3.50
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 152814760) is 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3C[C@@H]4C[C@@H]4C3)nc1C)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The InChIKey is SSDTYZJIZNZQMU-RLAPIPATSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-3-33-27-25(28(37)34(29(33)38)11-4-12-36)35(16-18-5-7-21(30)8-6-18)26(32-27)23-9-10-24(31-17(23)2)39-22-14-19-13-20(19)15-22/h5-10,19-20,22,36H,3-4,11-16H2,1-2H3/t19-,20+,22?.

What are the key properties of 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 533.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 152814760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).