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

C17H21N5O3 — CID 3157431

IUPAC7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-21-14-13(15(23)20-17(21)24)22(11-12-7-4-3-5-8-12)16(19-14)18-9-6-10-25-2/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyIPHFLWQYCUHQBY-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.92
Rot. Bonds7

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

7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 3157431) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
PubChem CID3157431
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-21-14-13(15(23)20-17(21)24)22(11-12-7-4-3-5-8-12)16(19-14)18-9-6-10-25-2/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyIPHFLWQYCUHQBY-UHFFFAOYSA-N
XLogP0.92
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (CID 3157431) is 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is IPHFLWQYCUHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-21-14-13(15(23)20-17(21)24)22(11-12-7-4-3-5-8-12)16(19-14)18-9-6-10-25-2/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19)(H,20,23,24).
What are the key properties of 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3157431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).