1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione

C19H25N5O4 — CID 3813548

IUPAC1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C
InChIInChI=1S/C19H25N5O4/c1-22-15-16(21-18(22)20-10-5-11-27-3)23(2)19(26)24(17(15)25)12-13-6-8-14(28-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,21)
InChIKeyGBLLYJULGJVLRO-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.94
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione

1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 3813548) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID3813548
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C
InChIInChI=1S/C19H25N5O4/c1-22-15-16(21-18(22)20-10-5-11-27-3)23(2)19(26)24(17(15)25)12-13-6-8-14(28-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,21)
InChIKeyGBLLYJULGJVLRO-UHFFFAOYSA-N
XLogP0.94
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione (CID 3813548) is 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione is COCCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is GBLLYJULGJVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-22-15-16(21-18(22)20-10-5-11-27-3)23(2)19(26)24(17(15)25)12-13-6-8-14(28-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,21).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3813548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).