[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C29H41FN5O8P — CID 46184193

About [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 46184193) has the molecular formula C29H41FN5O8P and a molecular weight of 637.65 g/mol. Its IUPAC name is [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 46184193
• Molecular Formula: C29H41FN5O8P
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.27
• IUPAC Name: [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(Cc1ccc(OCCCCCn2cnc3c(N)ncnc32)c(F)c1)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C29H41FN5O8P/c1-28(2,3)26(36)40-18-42-44(38,43-19-41-27(37)29(4,5)6)15-20-10-11-22(21(30)14-20)39-13-9-7-8-12-35-17-34-23-24(31)32-16-33-25(23)35/h10-11,14,16-17H,7-9,12-13,15,18-19H2,1-6H3,(H2,31,32,33)
• InChIKey: MQUHSDHIBRIAFF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 166.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 46184193) is [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(Cc1ccc(OCCCCCn2cnc3c(N)ncnc32)c(F)c1)OCOC(=O)C(C)(C)C.

What is the InChIKey of [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is MQUHSDHIBRIAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN5O8P/c1-28(2,3)26(36)40-18-42-44(38,43-19-41-27(37)29(4,5)6)15-20-10-11-22(21(30)14-20)39-13-9-7-8-12-35-17-34-23-24(31)32-16-33-25(23)35/h10-11,14,16-17H,7-9,12-13,15,18-19H2,1-6H3,(H2,31,32,33).

What are the key properties of [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 637.65 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46184193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).