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

C17H20FN5O3 — CID 3139396

IUPAC1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C
InChIInChI=1S/C17H20FN5O3/c1-21-13-14(20-16(21)19-8-9-26-3)22(2)17(25)23(15(13)24)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXTIUVUZZXLHWBT-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.68
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 3139396) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID3139396
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C
InChIInChI=1S/C17H20FN5O3/c1-21-13-14(20-16(21)19-8-9-26-3)22(2)17(25)23(15(13)24)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXTIUVUZZXLHWBT-UHFFFAOYSA-N
XLogP0.68
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione (CID 3139396) is 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione is COCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is XTIUVUZZXLHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-21-13-14(20-16(21)19-8-9-26-3)22(2)17(25)23(15(13)24)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione?
1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 361.38 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-8-(2-methoxyethylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3139396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).