(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid

C25H33N9O8 — CID 175025086

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 175025086) has the molecular formula C25H33N9O8 and a molecular weight of 587.59 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 175025086
• Molecular Formula: C25H33N9O8
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: NCCCC[C@H](N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O6.C6H14N2O2/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;7-4-2-1-3-5(8)6(9)10/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);5H,1-4,7-8H2,(H,9,10)/t12-;5-/m00/s1
• InChIKey: ZSFRMDRFUAVHJL-OEFIRVHCSA-N
• XLogP: -0.52
• TPSA: 302.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]pentanedioic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid (CID 175025086) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=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]pentanedioic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is ZSFRMDRFUAVHJL-OEFIRVHCSA-N. The full InChI is InChI=1S/C19H19N7O6.C6H14N2O2/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;7-4-2-1-3-5(8)6(9)10/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);5H,1-4,7-8H2,(H,9,10)/t12-;5-/m00/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 587.59 g/mol, XLogP of -0.52, 14 rotatable bonds, 9 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]pentanedioic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 175025086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).