2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

C10H14FN5O2 — CID 136771556

IUPAC2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)C[19F])c(=O)[nH]1
InChIInChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)/i11+0
InChIKeyCEIVUGLBKBWVAE-DONHFQLQSA-N
MW255.25 g/mol
LogP-0.33
Rot. Bonds5

About 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one (PubChem CID 136771556) has the molecular formula C10H14FN5O2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
PubChem CID136771556
Molecular FormulaC10H14FN5O2
Molecular Weight255.25 g/mol
Exact Mass255.11
IUPAC Name2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)C[19F])c(=O)[nH]1
InChIInChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)/i11+0
InChIKeyCEIVUGLBKBWVAE-DONHFQLQSA-N
XLogP-0.33
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
CID 165172173
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one (CID 136771556) is 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one is Nc1nc2c(ncn2CCC(CO)C[19F])c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The InChIKey is CEIVUGLBKBWVAE-DONHFQLQSA-N. The full InChI is InChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)/i11+0.
What are the key properties of 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one has a molecular weight of 255.25 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one is sourced from PubChem (CID 136771556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).