methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate

C22H20ClN5O6 — CID 92990815

IUPACmethyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN5O6/c1-32-21(30)16-11-34-17(25-16)10-26-12-24-19-18(26)20(29)27(9-15-3-2-8-33-15)22(31)28(19)14-6-4-13(23)5-7-14/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1
InChIKeyRJFRQTXOVUGYCR-HNNXBMFYSA-N
MW485.88 g/mol
LogP2.00
Rot. Bonds6

About methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 92990815) has the molecular formula C22H20ClN5O6 and a molecular weight of 485.88 g/mol. Its IUPAC name is methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID92990815
Molecular FormulaC22H20ClN5O6
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC Namemethyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN5O6/c1-32-21(30)16-11-34-17(25-16)10-26-12-24-19-18(26)20(29)27(9-15-3-2-8-33-15)22(31)28(19)14-6-4-13(23)5-7-14/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1
InChIKeyRJFRQTXOVUGYCR-HNNXBMFYSA-N
XLogP2.00
TPSA123.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 46062108
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate (CID 92990815) is methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is RJFRQTXOVUGYCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN5O6/c1-32-21(30)16-11-34-17(25-16)10-26-12-24-19-18(26)20(29)27(9-15-3-2-8-33-15)22(31)28(19)14-6-4-13(23)5-7-14/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 485.88 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 92990815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).