2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

C10H14FN5O2 — CID 135398526

IUPAC2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)C[18F])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)/i11-1
InChIKeyCEIVUGLBKBWVAE-KXMUYVCJSA-N
MW254.26 g/mol
LogP-0.33
Rot. Bonds5

About 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one (PubChem CID 135398526) has the molecular formula C10H14FN5O2 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
PubChem CID135398526
Molecular FormulaC10H14FN5O2
Molecular Weight254.26 g/mol
Exact Mass254.12
IUPAC Name2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)C[18F])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)/i11-1
InChIKeyCEIVUGLBKBWVAE-KXMUYVCJSA-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 ≤ 500254.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one (CID 135398526) is 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one is Nc1nc2c(ncn2CCC(CO)C[18F])c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
The InChIKey is CEIVUGLBKBWVAE-KXMUYVCJSA-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)/i11-1.
What are the key properties of 2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one?
2-amino-9-[3-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one has a molecular weight of 254.26 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-((18F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one is sourced from PubChem (CID 135398526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).