3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

C24H23N5O5 — CID 92990612

IUPAC3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O5/c1-16-6-2-3-10-20(16)28-22-21(23(30)27(24(28)31)14-19-9-5-11-34-19)26(15-25-22)13-17-7-4-8-18(12-17)29(32)33/h2-4,6-8,10,12,15,19H,5,9,11,13-14H2,1H3/t19-/m0/s1
InChIKeyUKUBYPDDJWWQOR-IBGZPJMESA-N
MW461.48 g/mol
LogP2.79
Rot. Bonds6

About 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990612) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990612
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O5/c1-16-6-2-3-10-20(16)28-22-21(23(30)27(24(28)31)14-19-9-5-11-34-19)26(15-25-22)13-17-7-4-8-18(12-17)29(32)33/h2-4,6-8,10,12,15,19H,5,9,11,13-14H2,1H3/t19-/m0/s1
InChIKeyUKUBYPDDJWWQOR-IBGZPJMESA-N
XLogP2.79
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990834
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990612) is 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is Cc1ccccc1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is UKUBYPDDJWWQOR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N5O5/c1-16-6-2-3-10-20(16)28-22-21(23(30)27(24(28)31)14-19-9-5-11-34-19)26(15-25-22)13-17-7-4-8-18(12-17)29(32)33/h2-4,6-8,10,12,15,19H,5,9,11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 461.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).