[[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H23Cl2N5O9P2 — CID 164804970

About [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164804970) has the molecular formula C19H23Cl2N5O9P2 and a molecular weight of 598.27 g/mol. Its IUPAC name is [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 164804970
• Molecular Formula: C19H23Cl2N5O9P2
• Molecular Weight: 598.27 g/mol
• Exact Mass: 597.03
• IUPAC Name: [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1nc(Cl)nn2c(C3OC(COP(=O)(O)CP(=O)(O)O)C(O)C3O)cnc12)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H23Cl2N5O9P2/c1-9(10-2-4-11(20)5-3-10)23-17-18-22-6-12(26(18)25-19(21)24-17)16-15(28)14(27)13(35-16)7-34-37(32,33)8-36(29,30)31/h2-6,9,13-16,27-28H,7-8H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t9-,13?,14?,15?,16?/m0/s1
• InChIKey: VYJNHLUCFQKLGF-QSURDESESA-N
• XLogP: 2.10
• TPSA: 208.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.27
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164804970) is [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nn2c(C3OC(COP(=O)(O)CP(=O)(O)O)C(O)C3O)cnc12)c1ccc(Cl)cc1.

What is the InChIKey of [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is VYJNHLUCFQKLGF-QSURDESESA-N. The full InChI is InChI=1S/C19H23Cl2N5O9P2/c1-9(10-2-4-11(20)5-3-10)23-17-18-22-6-12(26(18)25-19(21)24-17)16-15(28)14(27)13(35-16)7-34-37(32,33)8-36(29,30)31/h2-6,9,13-16,27-28H,7-8H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t9-,13?,14?,15?,16?/m0/s1.

What are the key properties of [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 598.27 g/mol, XLogP of 2.10, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164804970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).