4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid

C25H34F3N7O7 — CID 155530694

IUPAC4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N7O5.C2HF3O2/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24;3-2(4,5)1(6)7/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29);(H,6,7)
InChIKeyAQBMDOQPSQWEBU-UHFFFAOYSA-N
MW601.58 g/mol
LogP1.28
Rot. Bonds15

About 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 155530694) has the molecular formula C25H34F3N7O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID155530694
Molecular FormulaC25H34F3N7O7
Molecular Weight601.58 g/mol
Exact Mass601.25
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N7O5.C2HF3O2/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24;3-2(4,5)1(6)7/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29);(H,6,7)
InChIKeyAQBMDOQPSQWEBU-UHFFFAOYSA-N
XLogP1.28
TPSA209.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 155530694) is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AQBMDOQPSQWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5.C2HF3O2/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24;3-2(4,5)1(6)7/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29);(H,6,7).
What are the key properties of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.58 g/mol, XLogP of 1.28, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155530694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).