8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C16H22N4OS — CID 57119812

IUPAC8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIInChI=1S/C16H22N4OS/c1-3-8-20-14-12(15(22-2)19-16(20)21)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyVRILQTRHDGTIGO-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.16
Rot. Bonds6

About 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 57119812) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID57119812
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIInChI=1S/C16H22N4OS/c1-3-8-20-14-12(15(22-2)19-16(20)21)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyVRILQTRHDGTIGO-UHFFFAOYSA-N
XLogP3.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 57119812) is 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C(C3CC3)C3CC3)nc21.
What is the InChIKey of 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is VRILQTRHDGTIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-8-20-14-12(15(22-2)19-16(20)21)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 318.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 57119812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).