(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C25H32N8O6 — CID 139935712

About (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 139935712) has the molecular formula C25H32N8O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 139935712
• Molecular Formula: C25H32N8O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C25H32N8O6/c26-11-3-1-2-4-12-39-19(34)10-9-18(24(37)38)31-22(35)15-5-7-16(8-6-15)28-13-17-14-29-21-20(30-17)23(36)33-25(27)32-21/h5-8,14,18,28H,1-4,9-13,26H2,(H,31,35)(H,37,38)(H3,27,29,32,33,36)/t18-/m0/s1
• InChIKey: FRJTUJJKHFULQT-SFHVURJKSA-N
• XLogP: 0.93
• TPSA: 228.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 139935712) is (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is NCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is FRJTUJJKHFULQT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N8O6/c26-11-3-1-2-4-12-39-19(34)10-9-18(24(37)38)31-22(35)15-5-7-16(8-6-15)28-13-17-14-29-21-20(30-17)23(36)33-25(27)32-21/h5-8,14,18,28H,1-4,9-13,26H2,(H,31,35)(H,37,38)(H3,27,29,32,33,36)/t18-/m0/s1.

What are the key properties of (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 540.58 g/mol, XLogP of 0.93, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139935712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).