ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C28H30N6O3 — CID 142422433

About ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422433) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

• Compound Name: ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• PubChem CID: 142422433
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• SMILES: C=CO/C(=C\C)c1cccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.CC
• InChI: InChI=1S/C26H24N6O3.C2H6/c1-4-20(34-5-2)16-8-6-7-15(9-16)17-10-18-19(11-17)22(18)24-29-21(35-30-24)12-32-14-28-25-23(26(32)33)31(3)13-27-25;1-2/h4-10,13-14,18-19,22H,2,11-12H2,1,3H3;1-2H3/b20-4-;/t18-,19+,22+;/m0./s1
• InChIKey: HVNDGRCPLPZNKI-VNPTVJPUSA-N
• XLogP: 4.93
• TPSA: 100.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The IUPAC name of ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422433) is ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

What is the SMILES notation for ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The canonical SMILES for ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is C=CO/C(=C\C)c1cccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.CC.

What is the InChIKey of ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The InChIKey is HVNDGRCPLPZNKI-VNPTVJPUSA-N. The full InChI is InChI=1S/C26H24N6O3.C2H6/c1-4-20(34-5-2)16-8-6-7-15(9-16)17-10-18-19(11-17)22(18)24-29-21(35-30-24)12-32-14-28-25-23(26(32)33)31(3)13-27-25;1-2/h4-10,13-14,18-19,22H,2,11-12H2,1,3H3;1-2H3/b20-4-;/t18-,19+,22+;/m0./s1.

What are the key properties of ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 498.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).