4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide

C20H25N7O2S2 — CID 163843693

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide (PubChem CID 163843693) has the molecular formula C20H25N7O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide
• PubChem CID: 163843693
• Molecular Formula: C20H25N7O2S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.15
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide
• SMILES: CCCSSC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C20H25N7O2S2/c1-3-8-30-31-11-12(2)24-18(28)13-4-6-14(7-5-13)22-9-15-10-23-17-16(25-15)19(29)27-20(21)26-17/h4-7,10,12,22H,3,8-9,11H2,1-2H3,(H,24,28)(H3,21,23,26,27,29)/t12-/m1/s1
• InChIKey: OOGFXIXBBMBJOE-GFCCVEGCSA-N
• XLogP: 2.82
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide (CID 163843693) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide is CCCSSC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide?

The InChIKey is OOGFXIXBBMBJOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N7O2S2/c1-3-8-30-31-11-12(2)24-18(28)13-4-6-14(7-5-13)22-9-15-10-23-17-16(25-15)19(29)27-20(21)26-17/h4-7,10,12,22H,3,8-9,11H2,1-2H3,(H,24,28)(H3,21,23,26,27,29)/t12-/m1/s1.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide has a molecular weight of 459.60 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-1-(propyldisulfanyl)propan-2-yl]benzamide is sourced from PubChem (CID 163843693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).