2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C19H23BrN8O5 — CID 135495367

About 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135495367) has the molecular formula C19H23BrN8O5 and a molecular weight of 523.35 g/mol. Its IUPAC name is 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135495367
• Molecular Formula: C19H23BrN8O5
• Molecular Weight: 523.35 g/mol
• Exact Mass: 522.10
• IUPAC Name: 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: CN(C)c1ccc(C=NNc2nc3c(=O)[nH]c(N)nc3n2C2OC(CO)C(O)C2O)cc1Br
• InChI: InChI=1S/C19H23BrN8O5/c1-27(2)10-4-3-8(5-9(10)20)6-22-26-19-23-12-15(24-18(21)25-16(12)32)28(19)17-14(31)13(30)11(7-29)33-17/h3-6,11,13-14,17,29-31H,7H2,1-2H3,(H,23,26)(H3,21,24,25,32)
• InChIKey: WHDWGAZLPKNHGL-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 187.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135495367) is 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CN(C)c1ccc(C=NNc2nc3c(=O)[nH]c(N)nc3n2C2OC(CO)C(O)C2O)cc1Br.

What is the InChIKey of 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is WHDWGAZLPKNHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN8O5/c1-27(2)10-4-3-8(5-9(10)20)6-22-26-19-23-12-15(24-18(21)25-16(12)32)28(19)17-14(31)13(30)11(7-29)33-17/h3-6,11,13-14,17,29-31H,7H2,1-2H3,(H,23,26)(H3,21,24,25,32).

What are the key properties of 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 523.35 g/mol, XLogP of -0.41, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]hydrazinyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135495367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).