7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione

C17H20N4O2S — CID 912158

IUPAC7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
SMILESCC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-4-11(2)24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,22,23)/t11-/m0/s1
InChIKeyKRBAWXYMSROMQM-NSHDSACASA-N
MW344.44 g/mol
LogP2.36
Rot. Bonds5

About 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione

7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione (PubChem CID 912158) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
PubChem CID912158
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
SMILESCC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-4-11(2)24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,22,23)/t11-/m0/s1
InChIKeyKRBAWXYMSROMQM-NSHDSACASA-N
XLogP2.36
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
CID 122505989
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
8-[(2R)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 1114990
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 1114991
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione (CID 912158) is 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione is CC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
The InChIKey is KRBAWXYMSROMQM-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-11(2)24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,22,23)/t11-/m0/s1.
What are the key properties of 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione?
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione has a molecular weight of 344.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 912158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).