7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

C19H25N5O5 — CID 662716

IUPAC7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27)
InChIKeyYQLLWXQDKNSTFL-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.31
Rot. Bonds10

About 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 662716) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
PubChem CID662716
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27)
InChIKeyYQLLWXQDKNSTFL-UHFFFAOYSA-N
XLogP0.31
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.31
H-Bond Donors ≤ 53
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 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (CID 662716) is 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is YQLLWXQDKNSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 403.44 g/mol, XLogP of 0.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 662716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).