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

C20H20N8O5 — CID 163290687

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid (PubChem CID 163290687) has the molecular formula C20H20N8O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid
• PubChem CID: 163290687
• Molecular Formula: C20H20N8O5
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.16
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid
• SMILES: C=NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C20H20N8O5/c1-22-14(29)7-6-13(19(32)33)26-17(30)10-2-4-11(5-3-10)23-8-12-9-24-16-15(25-12)18(31)28-20(21)27-16/h2-5,9,13,23H,1,6-8H2,(H,26,30)(H,32,33)(H3,21,24,27,28,31)/t13-/m0/s1
• InChIKey: YMNLJCHTEGEMTC-ZDUSSCGKSA-N
• XLogP: 0.10
• TPSA: 205.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid (CID 163290687) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid.

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

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

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

The InChIKey is YMNLJCHTEGEMTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N8O5/c1-22-14(29)7-6-13(19(32)33)26-17(30)10-2-4-11(5-3-10)23-8-12-9-24-16-15(25-12)18(31)28-20(21)27-16/h2-5,9,13,23H,1,6-8H2,(H,26,30)(H,32,33)(H3,21,24,27,28,31)/t13-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid has a molecular weight of 452.43 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid is sourced from PubChem (CID 163290687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).