2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid

C23H32N8O8S — CID 174556310

About 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid

2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid (PubChem CID 174556310) has the molecular formula C23H32N8O8S and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid
• PubChem CID: 174556310
• Molecular Formula: C23H32N8O8S
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid
• SMILES: NC(CCS)C(=O)O.Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C19H23N7O6.C4H9NO2S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;5-3(1-2-8)4(6)7/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);3,8H,1-2,5H2,(H,6,7)
• InChIKey: ZIZKWVNIMOFNBN-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 274.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid (CID 174556310) is 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid is NC(CCS)C(=O)O.Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid?

The InChIKey is ZIZKWVNIMOFNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O6.C4H9NO2S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;5-3(1-2-8)4(6)7/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);3,8H,1-2,5H2,(H,6,7).

What are the key properties of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid?

2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid has a molecular weight of 580.62 g/mol, XLogP of -0.56, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 174556310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).