8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione

C14H15N5O2S — CID 2815019

IUPAC8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O
InChIInChI=1S/C14H15N5O2S/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,15H2,1-3H3
InChIKeyWYFHNJFVSDEZBE-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.70
Rot. Bonds2

About 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione

8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 2815019) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID2815019
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O
InChIInChI=1S/C14H15N5O2S/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,15H2,1-3H3
InChIKeyWYFHNJFVSDEZBE-UHFFFAOYSA-N
XLogP0.70
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione (CID 2815019) is 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is WYFHNJFVSDEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,15H2,1-3H3.
What are the key properties of 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione?
8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 317.37 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 2815019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).