2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

C17H28N6O2 — CID 53317801

IUPAC2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C17H28N6O2/c1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyFHOMXVWDYJATKZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.75
Rot. Bonds11

About 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53317801) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53317801
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C17H28N6O2/c1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyFHOMXVWDYJATKZ-UHFFFAOYSA-N
XLogP2.75
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (CID 53317801) is 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is FHOMXVWDYJATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21).
What are the key properties of 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 348.45 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53317801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).