ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C31H44N8O7 — CID 66781395

About ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 66781395) has the molecular formula C31H44N8O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 66781395
• Molecular Formula: C31H44N8O7
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.33
• IUPAC Name: ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C(=O)OCC)CC3)c2n1
• InChI: InChI=1S/C31H44N8O7/c1-4-6-18-46-29-34-27(32)26-28(35-29)39(30(42)33-26)13-7-12-38(20-23-10-8-22(9-11-23)19-25(41)44-3)24(40)21-36-14-16-37(17-15-36)31(43)45-5-2/h8-11H,4-7,12-21H2,1-3H3,(H,33,42)(H2,32,34,35)
• InChIKey: NNCAEGLGUYEEOU-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 178.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 66781395) is ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C(=O)OCC)CC3)c2n1.

What is the InChIKey of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is NNCAEGLGUYEEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O7/c1-4-6-18-46-29-34-27(32)26-28(35-29)39(30(42)33-26)13-7-12-38(20-23-10-8-22(9-11-23)19-25(41)44-3)24(40)21-36-14-16-37(17-15-36)31(43)45-5-2/h8-11H,4-7,12-21H2,1-3H3,(H,33,42)(H2,32,34,35).

What are the key properties of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 1.79, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66781395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).