8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione

C16H19BrN6O2S — CID 40790306

IUPAC8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
SMILESCc1cc(C)nc(SC[C@H](C)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C16H19BrN6O2S/c1-8(7-26-15-18-9(2)5-10(3)19-15)6-23-11-12(20-14(23)17)22(4)16(25)21-13(11)24/h5,8H,6-7H2,1-4H3,(H,21,24,25)/t8-/m1/s1
InChIKeyJFCYFJGTZLQPIA-MRVPVSSYSA-N
MW439.34 g/mol
LogP2.02
Rot. Bonds5

About 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione

8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione (PubChem CID 40790306) has the molecular formula C16H19BrN6O2S and a molecular weight of 439.34 g/mol. Its IUPAC name is 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
PubChem CID40790306
Molecular FormulaC16H19BrN6O2S
Molecular Weight439.34 g/mol
Exact Mass438.05
IUPAC Name8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
SMILESCc1cc(C)nc(SC[C@H](C)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C16H19BrN6O2S/c1-8(7-26-15-18-9(2)5-10(3)19-15)6-23-11-12(20-14(23)17)22(4)16(25)21-13(11)24/h5,8H,6-7H2,1-4H3,(H,21,24,25)/t8-/m1/s1
InChIKeyJFCYFJGTZLQPIA-MRVPVSSYSA-N
XLogP2.02
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41426611
7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6492169
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 41106087
7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
CID 40791731
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 648642

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione (CID 40790306) is 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione is Cc1cc(C)nc(SC[C@H](C)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione?
The InChIKey is JFCYFJGTZLQPIA-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H19BrN6O2S/c1-8(7-26-15-18-9(2)5-10(3)19-15)6-23-11-12(20-14(23)17)22(4)16(25)21-13(11)24/h5,8H,6-7H2,1-4H3,(H,21,24,25)/t8-/m1/s1.
What are the key properties of 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione has a molecular weight of 439.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 40790306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).