1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione

C12H17N5O3S — CID 155185374

IUPAC1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(SCCN3CCOCC3)[nH]c2c1=O
InChIInChI=1S/C12H17N5O3S/c1-16-10(18)8-9(15-12(16)19)14-11(13-8)21-7-4-17-2-5-20-6-3-17/h2-7H2,1H3,(H,13,14)(H,15,19)
InChIKeyGINZCGGZNGQGDK-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.63
Rot. Bonds4

About 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione

1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione (PubChem CID 155185374) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione
PubChem CID155185374
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(SCCN3CCOCC3)[nH]c2c1=O
InChIInChI=1S/C12H17N5O3S/c1-16-10(18)8-9(15-12(16)19)14-11(13-8)21-7-4-17-2-5-20-6-3-17/h2-7H2,1H3,(H,13,14)(H,15,19)
InChIKeyGINZCGGZNGQGDK-UHFFFAOYSA-N
XLogP-0.63
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione (CID 155185374) is 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione is Cn1c(=O)[nH]c2nc(SCCN3CCOCC3)[nH]c2c1=O.
What is the InChIKey of 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is GINZCGGZNGQGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-16-10(18)8-9(15-12(16)19)14-11(13-8)21-7-4-17-2-5-20-6-3-17/h2-7H2,1H3,(H,13,14)(H,15,19).
What are the key properties of 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione?
1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 311.37 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155185374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).