methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate

C26H35N7O6 — CID 69099936

About methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate

methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate (PubChem CID 69099936) has the molecular formula C26H35N7O6 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate
• PubChem CID: 69099936
• Molecular Formula: C26H35N7O6
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(C(C(N)=O)c4cccc(CC(=O)OC)c4)CC3)c2n1
• InChI: InChI=1S/C26H35N7O6/c1-15(33-24-20(29-26(33)36)22(27)30-25(31-24)39-12-11-37-2)17-7-9-32(10-8-17)21(23(28)35)18-6-4-5-16(13-18)14-19(34)38-3/h4-6,13,15,17,21H,7-12,14H2,1-3H3,(H2,28,35)(H,29,36)(H2,27,30,31)
• InChIKey: HPENPOMCYLAHNE-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 180.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate (CID 69099936) is methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate is COCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(C(C(N)=O)c4cccc(CC(=O)OC)c4)CC3)c2n1.

What is the InChIKey of methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate?

The InChIKey is HPENPOMCYLAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O6/c1-15(33-24-20(29-26(33)36)22(27)30-25(31-24)39-12-11-37-2)17-7-9-32(10-8-17)21(23(28)35)18-6-4-5-16(13-18)14-19(34)38-3/h4-6,13,15,17,21H,7-12,14H2,1-3H3,(H2,28,35)(H,29,36)(H2,27,30,31).

What are the key properties of methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate?

methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate has a molecular weight of 541.61 g/mol, XLogP of 0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 69099936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).