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

C19H18IN7O6 — CID 137219746

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid (PubChem CID 137219746) has the molecular formula C19H18IN7O6 and a molecular weight of 567.30 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
• PubChem CID: 137219746
• Molecular Formula: C19H18IN7O6
• Molecular Weight: 567.30 g/mol
• Exact Mass: 567.04
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC(I)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H18IN7O6/c20-11(17(30)31)5-12(18(32)33)25-15(28)8-1-3-9(4-2-8)22-6-10-7-23-14-13(24-10)16(29)27-19(21)26-14/h1-4,7,11-12,22H,5-6H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)/t11?,12-/m0/s1
• InChIKey: HDFBPYBCFLAWBX-KIYNQFGBSA-N
• XLogP: 0.37
• TPSA: 213.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.30
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-4-iodopentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid (CID 137219746) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC(I)C(=O)O)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]-4-iodopentanedioic acid?

The InChIKey is HDFBPYBCFLAWBX-KIYNQFGBSA-N. The full InChI is InChI=1S/C19H18IN7O6/c20-11(17(30)31)5-12(18(32)33)25-15(28)8-1-3-9(4-2-8)22-6-10-7-23-14-13(24-10)16(29)27-19(21)26-14/h1-4,7,11-12,22H,5-6H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)/t11?,12-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid has a molecular weight of 567.30 g/mol, XLogP of 0.37, 9 rotatable bonds, 6 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]-4-iodopentanedioic acid is sourced from PubChem (CID 137219746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).