7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione

C22H21N4O3S+ — CID 78212374

IUPAC7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCC(=O)c3ccccc3)=[N+]2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H21N4O3S/c1-24-19-18(20(28)25(2)22(24)29)26(13-15-9-5-3-6-10-15)21(23-19)30-14-17(27)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3/q+1
InChIKeyCTXXHNBMRKLNRC-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.48
Rot. Bonds5

About 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione

7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione (PubChem CID 78212374) has the molecular formula C22H21N4O3S+ and a molecular weight of 421.50 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
PubChem CID78212374
Molecular FormulaC22H21N4O3S+
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCC(=O)c3ccccc3)=[N+]2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H21N4O3S/c1-24-19-18(20(28)25(2)22(24)29)26(13-15-9-5-3-6-10-15)21(23-19)30-14-17(27)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3/q+1
InChIKeyCTXXHNBMRKLNRC-UHFFFAOYSA-N
XLogP2.48
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione (CID 78212374) is 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(SCC(=O)c3ccccc3)=[N+]2Cc2ccccc2)N(C)C1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CTXXHNBMRKLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4O3S/c1-24-19-18(20(28)25(2)22(24)29)26(13-15-9-5-3-6-10-15)21(23-19)30-14-17(27)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3/q+1.
What are the key properties of 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione?
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione has a molecular weight of 421.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).