1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde

C22H27ClN5O4PS — CID 143327625

About 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde

1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde (PubChem CID 143327625) has the molecular formula C22H27ClN5O4PS and a molecular weight of 523.98 g/mol. Its IUPAC name is 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde
• PubChem CID: 143327625
• Molecular Formula: C22H27ClN5O4PS
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.12
• IUPAC Name: 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde
• SMILES: CSc1ncnc2c1NCN2C1OC(COP(NC2(C=O)CC2)Oc2ccc(Cl)cc2)CC1C
• InChI: InChI=1S/C22H27ClN5O4PS/c1-14-9-17(31-21(14)28-13-26-18-19(28)24-12-25-20(18)34-2)10-30-33(27-22(11-29)7-8-22)32-16-5-3-15(23)4-6-16/h3-6,11-12,14,17,21,26-27H,7-10,13H2,1-2H3
• InChIKey: PXEMDIRCVQJPBD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde (CID 143327625) is 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde is CSc1ncnc2c1NCN2C1OC(COP(NC2(C=O)CC2)Oc2ccc(Cl)cc2)CC1C.

What is the InChIKey of 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde?

The InChIKey is PXEMDIRCVQJPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN5O4PS/c1-14-9-17(31-21(14)28-13-26-18-19(28)24-12-25-20(18)34-2)10-30-33(27-22(11-29)7-8-22)32-16-5-3-15(23)4-6-16/h3-6,11-12,14,17,21,26-27H,7-10,13H2,1-2H3.

What are the key properties of 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde?

1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde has a molecular weight of 523.98 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 143327625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).