(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid

C19H19N7O9S — CID 175291123

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid (PubChem CID 175291123) has the molecular formula C19H19N7O9S and a molecular weight of 521.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 175291123
• Molecular Formula: C19H19N7O9S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.10
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)S(=O)(=O)O)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O9S/c20-19-24-15-14(17(30)25-19)22-10(7-21-15)8-26(36(33,34)35)11-3-1-9(2-4-11)16(29)23-12(18(31)32)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,23,29)(H,27,28)(H,31,32)(H,33,34,35)(H3,20,21,24,25,30)/t12-/m0/s1
• InChIKey: OZZQMJPJMGKKNW-LBPRGKRZSA-N
• XLogP: -0.85
• TPSA: 258.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid (CID 175291123) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)S(=O)(=O)O)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid?

The InChIKey is OZZQMJPJMGKKNW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N7O9S/c20-19-24-15-14(17(30)25-19)22-10(7-21-15)8-26(36(33,34)35)11-3-1-9(2-4-11)16(29)23-12(18(31)32)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,23,29)(H,27,28)(H,31,32)(H,33,34,35)(H3,20,21,24,25,30)/t12-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid has a molecular weight of 521.47 g/mol, XLogP of -0.85, 10 rotatable bonds, 6 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)methyl-sulfoamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 175291123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).