8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

C19H25N5O3 — CID 3157424

IUPAC8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H25N5O3/c1-22-16-15(17(25)23(2)19(22)26)24(18(21-16)20-11-13-27-3)12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyYOGHBWVJVKFAPS-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.12
Rot. Bonds8

About 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3157424) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3157424
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H25N5O3/c1-22-16-15(17(25)23(2)19(22)26)24(18(21-16)20-11-13-27-3)12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyYOGHBWVJVKFAPS-UHFFFAOYSA-N
XLogP1.12
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.12
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 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3157424) is 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is YOGHBWVJVKFAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-22-16-15(17(25)23(2)19(22)26)24(18(21-16)20-11-13-27-3)12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21).
What are the key properties of 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 371.44 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3157424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).