tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate

C30H42N6O7 — CID 24962064

About tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate

tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate (PubChem CID 24962064) has the molecular formula C30H42N6O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
• PubChem CID: 24962064
• Molecular Formula: C30H42N6O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.31
• IUPAC Name: tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(CC(=O)OC)c3)C(=O)CCC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C30H42N6O7/c1-6-7-16-42-28-33-26(31)25-27(34-28)36(29(40)32-25)15-9-14-35(22(37)12-13-23(38)43-30(2,3)4)19-21-11-8-10-20(17-21)18-24(39)41-5/h8,10-11,17H,6-7,9,12-16,18-19H2,1-5H3,(H,32,40)(H2,31,33,34)
• InChIKey: MOUHSBWCZXGXLU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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 tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate (CID 24962064) is tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate.

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

The canonical SMILES for tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(CC(=O)OC)c3)C(=O)CCC(=O)OC(C)(C)C)c2n1.

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

The InChIKey is MOUHSBWCZXGXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O7/c1-6-7-16-42-28-33-26(31)25-27(34-28)36(29(40)32-25)15-9-14-35(22(37)12-13-23(38)43-30(2,3)4)19-21-11-8-10-20(17-21)18-24(39)41-5/h8,10-11,17H,6-7,9,12-16,18-19H2,1-5H3,(H,32,40)(H2,31,33,34).

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

tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate has a molecular weight of 598.70 g/mol, XLogP of 3.14, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 24962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).