(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

C8H11BrN4O2 — CID 95732849

IUPAC(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)[C@H]2[C@H](N=C(Br)N2C)N(C)C1=O
InChIInChI=1S/C8H11BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4-5H,1-3H3/t4-,5-/m1/s1
InChIKeyZOWTYYHHGAZZPJ-RFZPGFLSSA-N
MW275.11 g/mol
LogP-0.10
Rot. Bonds

About (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 95732849) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
PubChem CID95732849
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC Name(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)[C@H]2[C@H](N=C(Br)N2C)N(C)C1=O
InChIInChI=1S/C8H11BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4-5H,1-3H3/t4-,5-/m1/s1
InChIKeyZOWTYYHHGAZZPJ-RFZPGFLSSA-N
XLogP-0.10
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-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

Related Compounds

8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 44580006
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78383424
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
1,3-dimethyl-4a,8a-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 59104544
1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
CID 73200559
6-(3,3-diphenylpropyl)-2,4,7,8-tetramethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371606

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (CID 95732849) is (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)[C@H]2[C@H](N=C(Br)N2C)N(C)C1=O.
What is the InChIKey of (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZOWTYYHHGAZZPJ-RFZPGFLSSA-N. The full InChI is InChI=1S/C8H11BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4-5H,1-3H3/t4-,5-/m1/s1.
What are the key properties of (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 275.11 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 95732849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).