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

C21H24N8O5S — CID 136727778

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid (PubChem CID 136727778) has the molecular formula C21H24N8O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid
• PubChem CID: 136727778
• Molecular Formula: C21H24N8O5S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.16
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCS)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C21H24N8O5S/c22-21-28-17-16(19(32)29-21)26-13(10-25-17)9-24-12-3-1-11(2-4-12)18(31)27-14(20(33)34)5-6-15(30)23-7-8-35/h1-4,10,14,24,35H,5-9H2,(H,23,30)(H,27,31)(H,33,34)(H3,22,25,28,29,32)/t14-/m0/s1
• InChIKey: OQPOZRPSSKDVCO-AWEZNQCLSA-N
• XLogP: -0.08
• TPSA: 205.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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-oxo-5-(2-sulfanylethylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid (CID 136727778) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCS)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-oxo-5-(2-sulfanylethylamino)pentanoic acid?

The InChIKey is OQPOZRPSSKDVCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O5S/c22-21-28-17-16(19(32)29-21)26-13(10-25-17)9-24-12-3-1-11(2-4-12)18(31)27-14(20(33)34)5-6-15(30)23-7-8-35/h1-4,10,14,24,35H,5-9H2,(H,23,30)(H,27,31)(H,33,34)(H3,22,25,28,29,32)/t14-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid has a molecular weight of 500.54 g/mol, XLogP of -0.08, 11 rotatable bonds, 7 hydrogen bond donors, and 10 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-oxo-5-(2-sulfanylethylamino)pentanoic acid is sourced from PubChem (CID 136727778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).