6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one

C12H18N4OS — CID 22239943

IUPAC6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one
SMILESCCCc1nc2c([nH]1)c(SC)nc(=O)n2CCC
InChIInChI=1S/C12H18N4OS/c1-4-6-8-13-9-10(14-8)16(7-5-2)12(17)15-11(9)18-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyDKSOKICEFUQLBN-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.20
Rot. Bonds5

About 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one

6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one (PubChem CID 22239943) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one
PubChem CID22239943
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one
SMILESCCCc1nc2c([nH]1)c(SC)nc(=O)n2CCC
InChIInChI=1S/C12H18N4OS/c1-4-6-8-13-9-10(14-8)16(7-5-2)12(17)15-11(9)18-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyDKSOKICEFUQLBN-UHFFFAOYSA-N
XLogP2.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one?
The IUPAC name of 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one (CID 22239943) is 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one.
What is the SMILES notation for 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one?
The canonical SMILES for 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one is CCCc1nc2c([nH]1)c(SC)nc(=O)n2CCC.
What is the InChIKey of 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one?
The InChIKey is DKSOKICEFUQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-4-6-8-13-9-10(14-8)16(7-5-2)12(17)15-11(9)18-3/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one?
6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one is sourced from PubChem (CID 22239943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).