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

C25H22N8O8 — CID 135883342

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid (PubChem CID 135883342) has the molecular formula C25H22N8O8 and a molecular weight of 562.50 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid
• PubChem CID: 135883342
• Molecular Formula: C25H22N8O8
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.16
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)Oc4ccc([N+](=O)[O-])cc4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C25H22N8O8/c26-25-31-21-20(23(36)32-25)29-15(12-28-21)11-27-14-3-1-13(2-4-14)22(35)30-18(24(37)38)9-10-19(34)41-17-7-5-16(6-8-17)33(39)40/h1-8,12,18,27H,9-11H2,(H,30,35)(H,37,38)(H3,26,28,31,32,36)/t18-/m0/s1
• InChIKey: BOSJYTLSCVSICF-SFHVURJKSA-N
• XLogP: 1.38
• TPSA: 245.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(4-nitrophenoxy)-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid (CID 135883342) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)Oc4ccc([N+](=O)[O-])cc4)C(=O)O)cc3)nc2c(=O)[nH]1.

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

The InChIKey is BOSJYTLSCVSICF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N8O8/c26-25-31-21-20(23(36)32-25)29-15(12-28-21)11-27-14-3-1-13(2-4-14)22(35)30-18(24(37)38)9-10-19(34)41-17-7-5-16(6-8-17)33(39)40/h1-8,12,18,27H,9-11H2,(H,30,35)(H,37,38)(H3,26,28,31,32,36)/t18-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid has a molecular weight of 562.50 g/mol, XLogP of 1.38, 11 rotatable bonds, 5 hydrogen bond donors, and 12 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-(4-nitrophenoxy)-5-oxopentanoic acid is sourced from PubChem (CID 135883342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).