7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione

C18H22N4O5S — CID 3119963

IUPAC7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O5S/c1-11(23)10-28-18-19-15-14(16(25)20-17(26)21(15)2)22(18)8-12(24)9-27-13-6-4-3-5-7-13/h3-7,11-12,23-24H,8-10H2,1-2H3,(H,20,25,26)
InChIKeyZARUYEPTEWJLFB-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.34
Rot. Bonds8

About 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione (PubChem CID 3119963) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
PubChem CID3119963
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O5S/c1-11(23)10-28-18-19-15-14(16(25)20-17(26)21(15)2)22(18)8-12(24)9-27-13-6-4-3-5-7-13/h3-7,11-12,23-24H,8-10H2,1-2H3,(H,20,25,26)
InChIKeyZARUYEPTEWJLFB-UHFFFAOYSA-N
XLogP0.34
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione (CID 3119963) is 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione is CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione?
The InChIKey is ZARUYEPTEWJLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-11(23)10-28-18-19-15-14(16(25)20-17(26)21(15)2)22(18)8-12(24)9-27-13-6-4-3-5-7-13/h3-7,11-12,23-24H,8-10H2,1-2H3,(H,20,25,26).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione has a molecular weight of 406.46 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3119963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).