8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

C19H24N4O3S — CID 3153001

IUPAC8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-13(24)12-27-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,24H,7,10-12H2,1-3H3
InChIKeyPKKJRYQWRZBIJY-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.54
Rot. Bonds7

About 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3153001) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3153001
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-13(24)12-27-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,24H,7,10-12H2,1-3H3
InChIKeyPKKJRYQWRZBIJY-UHFFFAOYSA-N
XLogP1.54
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3153001) is 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is CC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is PKKJRYQWRZBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(24)12-27-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,24H,7,10-12H2,1-3H3.
What are the key properties of 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 388.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).