ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate

C33H47N7O7 — CID 24961703

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

ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate (PubChem CID 24961703) has the molecular formula C33H47N7O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate
• PubChem CID: 24961703
• Molecular Formula: C33H47N7O7
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.35
• IUPAC Name: ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCC3CC(=O)OCC)c2n1
• InChI: InChI=1S/C33H47N7O7/c1-5-8-16-47-32-37-29(34)28-30(38-32)40(33(44)36-28)25-20-39(15-14-23(25)18-27(42)46-7-3)24(9-6-2)31(43)35-19-22-12-10-21(11-13-22)17-26(41)45-4/h10-13,23-25H,5-9,14-20H2,1-4H3,(H,35,43)(H,36,44)(H2,34,37,38)
• InChIKey: GRVLNNACWGIQTF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate (CID 24961703) is ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCC3CC(=O)OCC)c2n1.

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

The InChIKey is GRVLNNACWGIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O7/c1-5-8-16-47-32-37-29(34)28-30(38-32)40(33(44)36-28)25-20-39(15-14-23(25)18-27(42)46-7-3)24(9-6-2)31(43)35-19-22-12-10-21(11-13-22)17-26(41)45-4/h10-13,23-25H,5-9,14-20H2,1-4H3,(H,35,43)(H,36,44)(H2,34,37,38).

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

ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate has a molecular weight of 653.78 g/mol, XLogP of 2.90, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 24961703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).