6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one

C24H30N16O2 — CID 159062016

About 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one

6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one (PubChem CID 159062016) has the molecular formula C24H30N16O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one.

Molecular Properties

• Compound Name: 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one
• PubChem CID: 159062016
• Molecular Formula: C24H30N16O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.27
• IUPAC Name: 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one
• SMILES: CC(C)n1ccc(N=[N+]=[N-])nc1=O.CC(C)n1cnc2c(N=[N+]=[N-])ncnc21.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C9H12N4O.C8H9N7.C7H9N5O/c1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)15-4-12-6-7(13-14-9)10-3-11-8(6)15;1-5(2)12-4-3-6(10-11-8)9-7(12)13/h4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3;3-5H,1-2H3
• InChIKey: JYOYXOOCBHRTDW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 239.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one?

The IUPAC name of 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one (CID 159062016) is 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one.

What is the SMILES notation for 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one?

The canonical SMILES for 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one is CC(C)n1ccc(N=[N+]=[N-])nc1=O.CC(C)n1cnc2c(N=[N+]=[N-])ncnc21.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.

What is the InChIKey of 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one?

The InChIKey is JYOYXOOCBHRTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C8H9N7.C7H9N5O/c1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)15-4-12-6-7(13-14-9)10-3-11-8(6)15;1-5(2)12-4-3-6(10-11-8)9-7(12)13/h4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3;3-5H,1-2H3.

What are the key properties of 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one?

6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one has a molecular weight of 574.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one is sourced from PubChem (CID 159062016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).