7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione

C21H25BrN4O3S — CID 90403637

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione
SMILESCCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C21H25BrN4O3S/c1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13/h7,9-11H,6,8,12H2,1-5H3
InChIKeyJWRZKYVLDCEASM-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.48
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione (PubChem CID 90403637) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione
PubChem CID90403637
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione
SMILESCCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C21H25BrN4O3S/c1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13/h7,9-11H,6,8,12H2,1-5H3
InChIKeyJWRZKYVLDCEASM-UHFFFAOYSA-N
XLogP3.48
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione (CID 90403637) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione is CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione?
The InChIKey is JWRZKYVLDCEASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13/h7,9-11H,6,8,12H2,1-5H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione has a molecular weight of 493.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione is sourced from PubChem (CID 90403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).