8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione

C14H22N4O3S — CID 3151060

IUPAC8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H22N4O3S/c1-3-4-5-7-18-10-11(15-14(18)22-9-6-8-19)17(2)13(21)16-12(10)20/h19H,3-9H2,1-2H3,(H,16,20,21)
InChIKeyYRPISLYHRPGJGV-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.09
Rot. Bonds8

About 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione

8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 3151060) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
PubChem CID3151060
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H22N4O3S/c1-3-4-5-7-18-10-11(15-14(18)22-9-6-8-19)17(2)13(21)16-12(10)20/h19H,3-9H2,1-2H3,(H,16,20,21)
InChIKeyYRPISLYHRPGJGV-UHFFFAOYSA-N
XLogP1.09
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.09
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

7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione (CID 3151060) is 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is YRPISLYHRPGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-4-5-7-18-10-11(15-14(18)22-9-6-8-19)17(2)13(21)16-12(10)20/h19H,3-9H2,1-2H3,(H,16,20,21).
What are the key properties of 8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione?
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 326.42 g/mol, XLogP of 1.09, 8 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-pentylpurine-2,6-dione is sourced from PubChem (CID 3151060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).