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

C22H34N5O8P — CID 10143058

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

[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10143058) has the molecular formula C22H34N5O8P and a molecular weight of 527.52 g/mol. Its IUPAC name is [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 10143058
• Molecular Formula: C22H34N5O8P
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.21
• IUPAC Name: [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C22H34N5O8P/c1-20(2,3)18(28)31-12-34-36(30,35-13-32-19(29)21(4,5)6)14-33-22(7-8-22)9-27-11-26-15-16(23)24-10-25-17(15)27/h10-11H,7-9,12-14H2,1-6H3,(H2,23,24,25)
• InChIKey: VFNPDGDCLVZFJJ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 166.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 10143058) is [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1)OCOC(=O)C(C)(C)C.

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

The InChIKey is VFNPDGDCLVZFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N5O8P/c1-20(2,3)18(28)31-12-34-36(30,35-13-32-19(29)21(4,5)6)14-33-22(7-8-22)9-27-11-26-15-16(23)24-10-25-17(15)27/h10-11H,7-9,12-14H2,1-6H3,(H2,23,24,25).

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

[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 527.52 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10143058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).