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

C19H18N7O5Zr- — CID 175843245

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium (PubChem CID 175843245) has the molecular formula C19H18N7O5Zr- and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium
• PubChem CID: 175843245
• Molecular Formula: C19H18N7O5Zr-
• Molecular Weight: 515.62 g/mol
• Exact Mass: 514.04
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[C-]=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Zr]
• InChI: InChI=1S/C19H18N7O5.Zr/c20-19-25-15-14(17(29)26-19)23-12(9-22-15)8-21-11-5-3-10(4-6-11)16(28)24-13(18(30)31)2-1-7-27;/h3-6,9,13,21H,1-2,8H2,(H,24,28)(H,30,31)(H3,20,22,25,26,29);/q-1;/t13-;/m0./s1
• InChIKey: FGEJLYBCHXERQH-ZOWNYOTGSA-N
• XLogP: -0.02
• TPSA: 193.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-oxopentanoic acid;zirconium?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium (CID 175843245) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[C-]=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Zr].

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

The InChIKey is FGEJLYBCHXERQH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H18N7O5.Zr/c20-19-25-15-14(17(29)26-19)23-12(9-22-15)8-21-11-5-3-10(4-6-11)16(28)24-13(18(30)31)2-1-7-27;/h3-6,9,13,21H,1-2,8H2,(H,24,28)(H,30,31)(H3,20,22,25,26,29);/q-1;/t13-;/m0./s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium has a molecular weight of 515.62 g/mol, XLogP of -0.02, 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-oxopentanoic acid;zirconium is sourced from PubChem (CID 175843245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).