9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one

C10H12FN5O — CID 175854121

IUPAC9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(CC(F)=CCN)c2ncncc21
InChIInChI=1S/C10H12FN5O/c1-15-8-4-13-6-14-9(8)16(10(15)17)5-7(11)2-3-12/h2,4,6H,3,5,12H2,1H3
InChIKeyFNABVVRJSUXZGU-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.06
Rot. Bonds3

About 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one

9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one (PubChem CID 175854121) has the molecular formula C10H12FN5O and a molecular weight of 237.24 g/mol. Its IUPAC name is 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one.

Molecular Properties

Compound Name9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one
PubChem CID175854121
Molecular FormulaC10H12FN5O
Molecular Weight237.24 g/mol
Exact Mass237.10
IUPAC Name9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(CC(F)=CCN)c2ncncc21
InChIInChI=1S/C10H12FN5O/c1-15-8-4-13-6-14-9(8)16(10(15)17)5-7(11)2-3-12/h2,4,6H,3,5,12H2,1H3
InChIKeyFNABVVRJSUXZGU-UHFFFAOYSA-N
XLogP-0.06
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one?
The IUPAC name of 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one (CID 175854121) is 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one.
What is the SMILES notation for 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one?
The canonical SMILES for 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one is Cn1c(=O)n(CC(F)=CCN)c2ncncc21.
What is the InChIKey of 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one?
The InChIKey is FNABVVRJSUXZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O/c1-15-8-4-13-6-14-9(8)16(10(15)17)5-7(11)2-3-12/h2,4,6H,3,5,12H2,1H3.
What are the key properties of 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one?
9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one has a molecular weight of 237.24 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-amino-2-fluorobut-2-enyl)-7-methylpurin-8-one is sourced from PubChem (CID 175854121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).