[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H34N5O7P — CID 91427047

About [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 91427047) has the molecular formula C23H34N5O7P and a molecular weight of 523.53 g/mol. Its IUPAC name is [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 91427047
• Molecular Formula: C23H34N5O7P
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.22
• IUPAC Name: [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(C=CC1(Cn2cnc3c(N)ncnc32)CC1)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C23H34N5O7P/c1-21(2,3)19(29)32-14-34-36(31,35-15-33-20(30)22(4,5)6)10-9-23(7-8-23)11-28-13-27-16-17(24)25-12-26-18(16)28/h9-10,12-13H,7-8,11,14-15H2,1-6H3,(H2,24,25,26)
• InChIKey: OUGMGPMVBZVEMB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 91427047) is [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(C=CC1(Cn2cnc3c(N)ncnc32)CC1)OCOC(=O)C(C)(C)C.

What is the InChIKey of [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is OUGMGPMVBZVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N5O7P/c1-21(2,3)19(29)32-14-34-36(31,35-15-33-20(30)22(4,5)6)10-9-23(7-8-23)11-28-13-27-16-17(24)25-12-26-18(16)28/h9-10,12-13H,7-8,11,14-15H2,1-6H3,(H2,24,25,26).

What are the key properties of [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 523.53 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91427047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).