1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione

C13H21N5O3 — CID 82464460

IUPAC1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCCO)n2C)n(CC)c1=O
InChIInChI=1S/C13H21N5O3/c1-4-17-10-9(11(20)18(5-2)13(17)21)16(3)12(15-10)14-7-6-8-19/h19H,4-8H2,1-3H3,(H,14,15)
InChIKeyZOMXBNKNYYCVCU-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.27
Rot. Bonds6

About 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione

1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione (PubChem CID 82464460) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
PubChem CID82464460
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCCO)n2C)n(CC)c1=O
InChIInChI=1S/C13H21N5O3/c1-4-17-10-9(11(20)18(5-2)13(17)21)16(3)12(15-10)14-7-6-8-19/h19H,4-8H2,1-3H3,(H,14,15)
InChIKeyZOMXBNKNYYCVCU-UHFFFAOYSA-N
XLogP-0.27
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione (CID 82464460) is 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(NCCCO)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione?
The InChIKey is ZOMXBNKNYYCVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-17-10-9(11(20)18(5-2)13(17)21)16(3)12(15-10)14-7-6-8-19/h19H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione?
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione has a molecular weight of 295.34 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).