6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one

C15H18N6OS — CID 122671882

IUPAC6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C15H18N6OS/c1-3-6-23-14-19-12(16)11-13(20-14)21(15(22)18-11)8-10-5-4-9(2)17-7-10/h4-5,7H,3,6,8H2,1-2H3,(H,18,22)(H2,16,19,20)
InChIKeyXTYSOULVGVCCTL-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.96
Rot. Bonds5

About 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one

6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671882) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671882
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C15H18N6OS/c1-3-6-23-14-19-12(16)11-13(20-14)21(15(22)18-11)8-10-5-4-9(2)17-7-10/h4-5,7H,3,6,8H2,1-2H3,(H,18,22)(H2,16,19,20)
InChIKeyXTYSOULVGVCCTL-UHFFFAOYSA-N
XLogP1.96
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one (CID 122671882) is 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.
What is the InChIKey of 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is XTYSOULVGVCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-3-6-23-14-19-12(16)11-13(20-14)21(15(22)18-11)8-10-5-4-9(2)17-7-10/h4-5,7H,3,6,8H2,1-2H3,(H,18,22)(H2,16,19,20).
What are the key properties of 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 330.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).