1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate

C18H23N6O8P — CID 164909117

About 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate

1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate (PubChem CID 164909117) has the molecular formula C18H23N6O8P and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate.

Molecular Properties

• Compound Name: 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate
• PubChem CID: 164909117
• Molecular Formula: C18H23N6O8P
• Molecular Weight: 482.39 g/mol
• Exact Mass: 482.13
• IUPAC Name: 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate
• SMILES: COC(=O)OC(C)OP(=O)(O)Oc1ccccc1/N=N/c1ccc(NC(=O)CCN)nc1N
• InChI: InChI=1S/C18H23N6O8P/c1-11(30-18(26)29-2)31-33(27,28)32-14-6-4-3-5-12(14)23-24-13-7-8-15(22-17(13)20)21-16(25)9-10-19/h3-8,11H,9-10,19H2,1-2H3,(H,27,28)(H3,20,21,22,25)/b24-23+
• InChIKey: HLSPJNBYBDUMLC-WCWDXBQESA-N
• XLogP: 2.99
• TPSA: 210.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.39
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate?

The IUPAC name of 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate (CID 164909117) is 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate.

What is the SMILES notation for 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate?

The canonical SMILES for 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate is COC(=O)OC(C)OP(=O)(O)Oc1ccccc1/N=N/c1ccc(NC(=O)CCN)nc1N.

What is the InChIKey of 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate?

The InChIKey is HLSPJNBYBDUMLC-WCWDXBQESA-N. The full InChI is InChI=1S/C18H23N6O8P/c1-11(30-18(26)29-2)31-33(27,28)32-14-6-4-3-5-12(14)23-24-13-7-8-15(22-17(13)20)21-16(25)9-10-19/h3-8,11H,9-10,19H2,1-2H3,(H,27,28)(H3,20,21,22,25)/b24-23+.

What are the key properties of 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate?

1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate has a molecular weight of 482.39 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate is sourced from PubChem (CID 164909117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).