7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione

C17H19BrN4O2S — CID 1049689

IUPAC7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
SMILESCC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H19BrN4O2S/c1-4-10(2)25-17-19-14-13(15(23)20-16(24)21(14)3)22(17)9-11-6-5-7-12(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)/t10-/m1/s1
InChIKeyHIRXESUBTAROCZ-SNVBAGLBSA-N
MW423.34 g/mol
LogP3.12
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione (PubChem CID 1049689) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
PubChem CID1049689
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
SMILESCC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H19BrN4O2S/c1-4-10(2)25-17-19-14-13(15(23)20-16(24)21(14)3)22(17)9-11-6-5-7-12(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)/t10-/m1/s1
InChIKeyHIRXESUBTAROCZ-SNVBAGLBSA-N
XLogP3.12
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
8-[(2R)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 1114990

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione (CID 1049689) is 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione is CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The InChIKey is HIRXESUBTAROCZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c1-4-10(2)25-17-19-14-13(15(23)20-16(24)21(14)3)22(17)9-11-6-5-7-12(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)/t10-/m1/s1.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione has a molecular weight of 423.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 1049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).