8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

C12H20N4O3S — CID 78205935

IUPAC8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(SCC(C)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h7-9,17H,4-6H2,1-3H3,(H,14,18,19)
InChIKeyGVOOWFNBGQEOLI-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.06
Rot. Bonds4

About 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 78205935) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID78205935
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(SCC(C)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h7-9,17H,4-6H2,1-3H3,(H,14,18,19)
InChIKeyGVOOWFNBGQEOLI-UHFFFAOYSA-N
XLogP0.06
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 78205935) is 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(SCC(C)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GVOOWFNBGQEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h7-9,17H,4-6H2,1-3H3,(H,14,18,19).
What are the key properties of 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 300.38 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78205935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).