[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate

C17H24N7O5P — CID 174260835

About [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate (PubChem CID 174260835) has the molecular formula C17H24N7O5P and a molecular weight of 437.40 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate
• PubChem CID: 174260835
• Molecular Formula: C17H24N7O5P
• Molecular Weight: 437.40 g/mol
• Exact Mass: 437.16
• IUPAC Name: [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate
• SMILES: NCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OP(=O)(O)O)c(N)n1
• InChI: InChI=1S/C17H24N7O5P/c18-10-4-3-5-11(19)17(25)22-15-9-8-13(16(20)21-15)24-23-12-6-1-2-7-14(12)29-30(26,27)28/h1-2,6-9,11H,3-5,10,18-19H2,(H2,26,27,28)(H3,20,21,22,25)/b24-23+/t11-/m0/s1
• InChIKey: ZQHMVMPBBDEIDL-LQYYBXHWSA-N
• XLogP: 1.95
• TPSA: 211.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate?

The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate (CID 174260835) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate is NCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OP(=O)(O)O)c(N)n1.

What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate?

The InChIKey is ZQHMVMPBBDEIDL-LQYYBXHWSA-N. The full InChI is InChI=1S/C17H24N7O5P/c18-10-4-3-5-11(19)17(25)22-15-9-8-13(16(20)21-15)24-23-12-6-1-2-7-14(12)29-30(26,27)28/h1-2,6-9,11H,3-5,10,18-19H2,(H2,26,27,28)(H3,20,21,22,25)/b24-23+/t11-/m0/s1.

What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate?

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate has a molecular weight of 437.40 g/mol, XLogP of 1.95, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 174260835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).