cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate

C26H34N7O5P — CID 153426474

About cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate

cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 153426474) has the molecular formula C26H34N7O5P and a molecular weight of 555.58 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 153426474
• Molecular Formula: C26H34N7O5P
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: [C-]#[N+]c1cccc(OP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC2CCCCC2)c1
• InChI: InChI=1S/C26H34N7O5P/c1-18(14-33-16-31-22-23(27)29-15-30-24(22)33)36-17-39(35,38-21-12-8-9-19(13-21)28-4)32-26(2,3)25(34)37-20-10-6-5-7-11-20/h8-9,12-13,15-16,18,20H,5-7,10-11,14,17H2,1-3H3,(H,32,35)(H2,27,29,30)/t18-,39?/m1/s1
• InChIKey: AICJROYTVAXRON-CJCVFLICSA-N
• XLogP: 4.84
• TPSA: 147.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 153426474) is cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate is [C-]#[N+]c1cccc(OP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC2CCCCC2)c1.

What is the InChIKey of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is AICJROYTVAXRON-CJCVFLICSA-N. The full InChI is InChI=1S/C26H34N7O5P/c1-18(14-33-16-31-22-23(27)29-15-30-24(22)33)36-17-39(35,38-21-12-8-9-19(13-21)28-4)32-26(2,3)25(34)37-20-10-6-5-7-11-20/h8-9,12-13,15-16,18,20H,5-7,10-11,14,17H2,1-3H3,(H,32,35)(H2,27,29,30)/t18-,39?/m1/s1.

What are the key properties of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate?

cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 555.58 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 153426474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).