8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C17H20N4O3S — CID 2985602

IUPAC8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(SCCCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-3-6-12(9-11)10-21-13-14(18-17(21)25-8-4-7-22)20(2)16(24)19-15(13)23/h3,5-6,9,22H,4,7-8,10H2,1-2H3,(H,19,23,24)
InChIKeyUZCPQYNBHRYBSA-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.25
Rot. Bonds6

About 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 2985602) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID2985602
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(SCCCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-3-6-12(9-11)10-21-13-14(18-17(21)25-8-4-7-22)20(2)16(24)19-15(13)23/h3,5-6,9,22H,4,7-8,10H2,1-2H3,(H,19,23,24)
InChIKeyUZCPQYNBHRYBSA-UHFFFAOYSA-N
XLogP1.25
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.25
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

3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 2985602) is 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(SCCCO)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is UZCPQYNBHRYBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-5-3-6-12(9-11)10-21-13-14(18-17(21)25-8-4-7-22)20(2)16(24)19-15(13)23/h3,5-6,9,22H,4,7-8,10H2,1-2H3,(H,19,23,24).
What are the key properties of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 360.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 2985602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).