1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C17H22N4O3S — CID 73329130

IUPAC1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCCCO)N2C
InChIInChI=1S/C17H22N4O3S/c1-19-13-14(18-16(19)25-10-6-9-22)20(2)17(24)21(15(13)23)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,22H,6,9-11H2,1-2H3
InChIKeyYMOYDRWUGHLNPI-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.19
Rot. Bonds5

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

1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 73329130) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID73329130
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCCCO)N2C
InChIInChI=1S/C17H22N4O3S/c1-19-13-14(18-16(19)25-10-6-9-22)20(2)17(24)21(15(13)23)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,22H,6,9-11H2,1-2H3
InChIKeyYMOYDRWUGHLNPI-UHFFFAOYSA-N
XLogP1.19
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.19
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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Related Compounds

1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73448815
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 156593072
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 73329130) is 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCCCO)N2C.
What is the InChIKey of 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YMOYDRWUGHLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-19-13-14(18-16(19)25-10-6-9-22)20(2)17(24)21(15(13)23)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,22H,6,9-11H2,1-2H3.
What are the key properties of 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 362.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73329130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).