N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide

C38H37N10O3+ — CID 118052101

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide (PubChem CID 118052101) has the molecular formula C38H37N10O3+ and a molecular weight of 681.78 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide
• PubChem CID: 118052101
• Molecular Formula: C38H37N10O3+
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.30
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide
• SMILES: Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCc3ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)c2c1
• InChI: InChI=1S/C38H36N10O3/c39-29-13-11-27-16-28-12-14-30(40)18-32(28)48(31(27)17-29)15-1-2-33(49)42-19-24-7-9-26(10-8-24)36(50)43-20-23-3-5-25(6-4-23)21-51-37-34-35(45-22-44-34)46-38(41)47-37/h3-14,16-18,22H,1-2,15,19-21H2,(H8,39,40,41,42,43,44,45,46,47,49,50)/p+1
• InChIKey: CIMIMUIBXRJIRP-UHFFFAOYSA-O
• XLogP: 4.30
• TPSA: 203.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide?

The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide (CID 118052101) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide.

What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide?

The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide is Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCc3ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)c2c1.

What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide?

The InChIKey is CIMIMUIBXRJIRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H36N10O3/c39-29-13-11-27-16-28-12-14-30(40)18-32(28)48(31(27)17-29)15-1-2-33(49)42-19-24-7-9-26(10-8-24)36(50)43-20-23-3-5-25(6-4-23)21-51-37-34-35(45-22-44-34)46-38(41)47-37/h3-14,16-18,22H,1-2,15,19-21H2,(H8,39,40,41,42,43,44,45,46,47,49,50)/p+1.

What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide?

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide has a molecular weight of 681.78 g/mol, XLogP of 4.30, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-(3,6-diaminoacridin-10-ium-10-yl)butanoylamino]methyl]benzamide is sourced from PubChem (CID 118052101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).