8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one

C22H23N5O3S — CID 136766260

IUPAC8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
SMILESCc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C[C@@H]2CCCO2)c(C)o1
InChIInChI=1S/C22H23N5O3S/c1-13-6-3-4-8-16(13)21-25-17(14(2)30-21)11-31-22-26-18-19(23-12-24-20(18)28)27(22)10-15-7-5-9-29-15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,24,28)/t15-/m0/s1
InChIKeyFVPLPWNFIMUOCD-HNNXBMFYSA-N
MW437.53 g/mol
LogP3.86
Rot. Bonds6

About 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one

8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one (PubChem CID 136766260) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
PubChem CID136766260
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
SMILESCc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C[C@@H]2CCCO2)c(C)o1
InChIInChI=1S/C22H23N5O3S/c1-13-6-3-4-8-16(13)21-25-17(14(2)30-21)11-31-22-26-18-19(23-12-24-20(18)28)27(22)10-15-7-5-9-29-15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,24,28)/t15-/m0/s1
InChIKeyFVPLPWNFIMUOCD-HNNXBMFYSA-N
XLogP3.86
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
CID 135645458
2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27371776
2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 92867507
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
CID 135969764
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
CID 135645488
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide
CID 136903346
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
CID 135647913
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 46297641
5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135908899
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005

Frequently Asked Questions

What is the IUPAC name of 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one?
The IUPAC name of 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one (CID 136766260) is 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one.
What is the SMILES notation for 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one?
The canonical SMILES for 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one is Cc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C[C@@H]2CCCO2)c(C)o1.
What is the InChIKey of 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one?
The InChIKey is FVPLPWNFIMUOCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-6-3-4-8-16(13)21-25-17(14(2)30-21)11-31-22-26-18-19(23-12-24-20(18)28)27(22)10-15-7-5-9-29-15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,24,28)/t15-/m0/s1.
What are the key properties of 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one?
8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one has a molecular weight of 437.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one is sourced from PubChem (CID 136766260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).