8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C18H22N4O4S — CID 3145924

IUPAC8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2CCCc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-21-15-14(16(25)20-17(21)26)22(18(19-15)27-11-13(24)10-23)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,23-24H,5,8-11H2,1H3,(H,20,25,26)
InChIKeyWSBIYOHOUHXBON-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.50
Rot. Bonds8

About 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3145924) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3145924
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2CCCc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-21-15-14(16(25)20-17(21)26)22(18(19-15)27-11-13(24)10-23)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,23-24H,5,8-11H2,1H3,(H,20,25,26)
InChIKeyWSBIYOHOUHXBON-UHFFFAOYSA-N
XLogP0.50
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3145924) is 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2CCCc1ccccc1.
What is the InChIKey of 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is WSBIYOHOUHXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21-15-14(16(25)20-17(21)26)22(18(19-15)27-11-13(24)10-23)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,23-24H,5,8-11H2,1H3,(H,20,25,26).
What are the key properties of 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3145924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).