S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H34N5O5PS — CID 89148435

About S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 89148435) has the molecular formula C24H34N5O5PS and a molecular weight of 535.61 g/mol. Its IUPAC name is S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 89148435
• Molecular Formula: C24H34N5O5PS
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.20
• IUPAC Name: S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO
• InChI: InChI=1S/C24H34N5O5PS/c1-18(14-29-16-27-21-20(25)9-10-26-22(21)29)33-17-35(32,28-13-19-7-5-4-6-8-19)34-11-12-36-23(31)24(2,3)15-30/h4-10,16,18,30H,11-15,17H2,1-3H3,(H2,25,26)(H,28,32)/t18-,35?/m1/s1
• InChIKey: RVBYNTZSKWJRPL-ZUALZJRYSA-N
• XLogP: 3.65
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 89148435) is S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO.

What is the InChIKey of S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is RVBYNTZSKWJRPL-ZUALZJRYSA-N. The full InChI is InChI=1S/C24H34N5O5PS/c1-18(14-29-16-27-21-20(25)9-10-26-22(21)29)33-17-35(32,28-13-19-7-5-4-6-8-19)34-11-12-36-23(31)24(2,3)15-30/h4-10,16,18,30H,11-15,17H2,1-3H3,(H2,25,26)(H,28,32)/t18-,35?/m1/s1.

What are the key properties of S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 535.61 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 89148435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).