methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

C30H45N9O5 — CID 66782021

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 66782021) has the molecular formula C30H45N9O5 and a molecular weight of 611.75 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 66782021
• Molecular Formula: C30H45N9O5
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.35
• IUPAC Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(CCN)CC3)c2n1
• InChI: InChI=1S/C30H45N9O5/c1-3-4-18-44-29-34-27(32)26-28(35-29)39(30(42)33-26)12-5-11-38(20-23-8-6-22(7-9-23)19-25(41)43-2)24(40)21-37-16-14-36(13-10-31)15-17-37/h6-9H,3-5,10-21,31H2,1-2H3,(H,33,42)(H2,32,34,35)
• InChIKey: RKDCKYCAOCBWKS-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 177.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	0.59
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 methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 66782021) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

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

What is the InChIKey of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The InChIKey is RKDCKYCAOCBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N9O5/c1-3-4-18-44-29-34-27(32)26-28(35-29)39(30(42)33-26)12-5-11-38(20-23-8-6-22(7-9-23)19-25(41)43-2)24(40)21-37-16-14-36(13-10-31)15-17-37/h6-9H,3-5,10-21,31H2,1-2H3,(H,33,42)(H2,32,34,35).

What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 611.75 g/mol, XLogP of 0.59, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 66782021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).