8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

C16H21N5O3 — CID 74609717

IUPAC8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C16H21N5O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H2,17,18)
InChIKeyLTGOTVAXYANAGY-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.30
Rot. Bonds5

About 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74609717) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74609717
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C16H21N5O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H2,17,18)
InChIKeyLTGOTVAXYANAGY-UHFFFAOYSA-N
XLogP0.30
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (CID 74609717) is 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is LTGOTVAXYANAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H2,17,18).
What are the key properties of 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 331.38 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74609717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).