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

C24H38N5O9P — CID 10144624

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

[[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10144624) has the molecular formula C24H38N5O9P and a molecular weight of 571.57 g/mol. Its IUPAC name is [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 10144624
• Molecular Formula: C24H38N5O9P
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.24
• IUPAC Name: [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCOc1nc(N)nc2c1ncn2CC1(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC1
• InChI: InChI=1S/C24H38N5O9P/c1-8-33-18-16-17(27-21(25)28-18)29(12-26-16)11-24(9-10-24)36-15-39(32,37-13-34-19(30)22(2,3)4)38-14-35-20(31)23(5,6)7/h12H,8-11,13-15H2,1-7H3,(H2,25,27,28)
• InChIKey: DJRJAIFAUFIRSS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 10144624) is [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCOc1nc(N)nc2c1ncn2CC1(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC1.

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

The InChIKey is DJRJAIFAUFIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N5O9P/c1-8-33-18-16-17(27-21(25)28-18)29(12-26-16)11-24(9-10-24)36-15-39(32,37-13-34-19(30)22(2,3)4)38-14-35-20(31)23(5,6)7/h12H,8-11,13-15H2,1-7H3,(H2,25,27,28).

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

[[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 571.57 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10144624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).