4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione

C21H29N5O2 — CID 7520614

About 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7520614) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 7520614
• Molecular Formula: C21H29N5O2
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.23
• IUPAC Name: 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: C=CCn1c(=O)c2c(nc3n([C@H]4C[C@H](C)CC(C)(C)C4)c(C)cn23)n(C)c1=O
• InChI: InChI=1S/C21H29N5O2/c1-7-8-24-18(27)16-17(23(6)20(24)28)22-19-25(16)12-14(3)26(19)15-9-13(2)10-21(4,5)11-15/h7,12-13,15H,1,8-11H2,2-6H3/t13-,15-/m0/s1
• InChIKey: VCOIAISFTUQWTK-ZFWWWQNUSA-N
• XLogP: 3.03
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione (CID 7520614) is 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n([C@H]4C[C@H](C)CC(C)(C)C4)c(C)cn23)n(C)c1=O.

What is the InChIKey of 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?

The InChIKey is VCOIAISFTUQWTK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-7-8-24-18(27)16-17(23(6)20(24)28)22-19-25(16)12-14(3)26(19)15-9-13(2)10-21(4,5)11-15/h7,12-13,15H,1,8-11H2,2-6H3/t13-,15-/m0/s1.

What are the key properties of 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?

4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 383.50 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).