O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine

C21H29N9O4 — CID 118030577

About O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine

O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine (PubChem CID 118030577) has the molecular formula C21H29N9O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine.

Molecular Properties

• Compound Name: O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine
• PubChem CID: 118030577
• Molecular Formula: C21H29N9O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.23
• IUPAC Name: O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine
• SMILES: COCCOc1nc(N=NN)c2nc(ON)n(Cc3ccc(OC)c(CN4CCCC4)c3)c2n1
• InChI: InChI=1S/C21H29N9O4/c1-31-9-10-33-20-25-18(27-28-22)17-19(26-20)30(21(24-17)34-23)12-14-5-6-16(32-2)15(11-14)13-29-7-3-4-8-29/h5-6,11H,3-4,7-10,12-13,23H2,1-2H3,(H2,22,25,26,27)
• InChIKey: JNFDJBALRFOGOY-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 160.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine?

The IUPAC name of O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine (CID 118030577) is O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine.

What is the SMILES notation for O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine?

The canonical SMILES for O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine is COCCOc1nc(N=NN)c2nc(ON)n(Cc3ccc(OC)c(CN4CCCC4)c3)c2n1.

What is the InChIKey of O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine?

The InChIKey is JNFDJBALRFOGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O4/c1-31-9-10-33-20-25-18(27-28-22)17-19(26-20)30(21(24-17)34-23)12-14-5-6-16(32-2)15(11-14)13-29-7-3-4-8-29/h5-6,11H,3-4,7-10,12-13,23H2,1-2H3,(H2,22,25,26,27).

What are the key properties of O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine?

O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine has a molecular weight of 471.52 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine is sourced from PubChem (CID 118030577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).