[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol

C17H20FN5O2 — CID 23158662

IUPAC[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3ccc(F)c(CO)c3)c2n1
InChIInChI=1S/C17H20FN5O2/c1-2-3-6-25-17-21-15(19)14-16(22-17)23(10-20-14)8-11-4-5-13(18)12(7-11)9-24/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKeyVWHRJYPBCTXJQA-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.27
Rot. Bonds7

About [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol

[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol (PubChem CID 23158662) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol
PubChem CID23158662
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3ccc(F)c(CO)c3)c2n1
InChIInChI=1S/C17H20FN5O2/c1-2-3-6-25-17-21-15(19)14-16(22-17)23(10-20-14)8-11-4-5-13(18)12(7-11)9-24/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKeyVWHRJYPBCTXJQA-UHFFFAOYSA-N
XLogP2.27
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol?
The IUPAC name of [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol (CID 23158662) is [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol.
What is the SMILES notation for [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol?
The canonical SMILES for [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol is CCCCOc1nc(N)c2ncn(Cc3ccc(F)c(CO)c3)c2n1.
What is the InChIKey of [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol?
The InChIKey is VWHRJYPBCTXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-2-3-6-25-17-21-15(19)14-16(22-17)23(10-20-14)8-11-4-5-13(18)12(7-11)9-24/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H2,19,21,22).
What are the key properties of [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol?
[5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol has a molecular weight of 345.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol is sourced from PubChem (CID 23158662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).