7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

C18H22N4O4S — CID 3107977

IUPAC7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-11(2)27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-7-5-4-6-8-13/h4-8,11-12,23H,9-10H2,1-3H3,(H,20,24,25)
InChIKeyAEEDLQPEGVNOCF-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.36
Rot. Bonds7

About 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (PubChem CID 3107977) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
PubChem CID3107977
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-11(2)27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-7-5-4-6-8-13/h4-8,11-12,23H,9-10H2,1-3H3,(H,20,24,25)
InChIKeyAEEDLQPEGVNOCF-UHFFFAOYSA-N
XLogP1.36
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (CID 3107977) is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The InChIKey is AEEDLQPEGVNOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11(2)27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-7-5-4-6-8-13/h4-8,11-12,23H,9-10H2,1-3H3,(H,20,24,25).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3107977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).