1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione

C17H20FN5O3 — CID 4586588

IUPAC1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCO)c1nc2c(c(=O)n(Cc3cccc(F)c3)c(=O)n2C)n1C
InChIInChI=1S/C17H20FN5O3/c1-20(7-8-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-5-4-6-12(18)9-11/h4-6,9,24H,7-8,10H2,1-3H3
InChIKeyZJKOVLHGOGKPSB-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.05
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione

1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 4586588) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID4586588
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCO)c1nc2c(c(=O)n(Cc3cccc(F)c3)c(=O)n2C)n1C
InChIInChI=1S/C17H20FN5O3/c1-20(7-8-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-5-4-6-12(18)9-11/h4-6,9,24H,7-8,10H2,1-3H3
InChIKeyZJKOVLHGOGKPSB-UHFFFAOYSA-N
XLogP0.05
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione (CID 4586588) is 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione is CN(CCO)c1nc2c(c(=O)n(Cc3cccc(F)c3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZJKOVLHGOGKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-20(7-8-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-5-4-6-12(18)9-11/h4-6,9,24H,7-8,10H2,1-3H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 361.38 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 4586588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).