6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one

C15H15Cl2N5OS — CID 130448363

IUPAC6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one
SMILESCC(C)c1nc(N)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2S
InChIInChI=1S/C15H15Cl2N5OS/c1-7(2)13-19-12(18)11-14(20-13)21(15(23)22(11)24)6-8-3-4-9(16)10(17)5-8/h3-5,7,24H,6H2,1-2H3,(H2,18,19,20)
InChIKeyZUQVSNULKSQSKZ-UHFFFAOYSA-N
MW384.29 g/mol
LogP3.35
Rot. Bonds3

About 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one

6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one (PubChem CID 130448363) has the molecular formula C15H15Cl2N5OS and a molecular weight of 384.29 g/mol. Its IUPAC name is 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one
PubChem CID130448363
Molecular FormulaC15H15Cl2N5OS
Molecular Weight384.29 g/mol
Exact Mass383.04
IUPAC Name6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one
SMILESCC(C)c1nc(N)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2S
InChIInChI=1S/C15H15Cl2N5OS/c1-7(2)13-19-12(18)11-14(20-13)21(15(23)22(11)24)6-8-3-4-9(16)10(17)5-8/h3-5,7,24H,6H2,1-2H3,(H2,18,19,20)
InChIKeyZUQVSNULKSQSKZ-UHFFFAOYSA-N
XLogP3.35
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one?
The IUPAC name of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one (CID 130448363) is 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one.
What is the SMILES notation for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one?
The canonical SMILES for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one is CC(C)c1nc(N)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2S.
What is the InChIKey of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one?
The InChIKey is ZUQVSNULKSQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5OS/c1-7(2)13-19-12(18)11-14(20-13)21(15(23)22(11)24)6-8-3-4-9(16)10(17)5-8/h3-5,7,24H,6H2,1-2H3,(H2,18,19,20).
What are the key properties of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one?
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one has a molecular weight of 384.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one is sourced from PubChem (CID 130448363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).