2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid

C21H19N4O4+ — CID 2375010

IUPAC2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c2c([nH]c[n+]2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18N4O4/c26-17(27)13-25-20(28)18-19(22-14-23(18)11-15-7-3-1-4-8-15)24(21(25)29)12-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,26,27)/p+1
InChIKeySBPCVHSIKOVVDH-UHFFFAOYSA-O
MW391.41 g/mol
LogP0.96
Rot. Bonds6

About 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid

2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid (PubChem CID 2375010) has the molecular formula C21H19N4O4+ and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid
PubChem CID2375010
Molecular FormulaC21H19N4O4+
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c2c([nH]c[n+]2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18N4O4/c26-17(27)13-25-20(28)18-19(22-14-23(18)11-15-7-3-1-4-8-15)24(21(25)29)12-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,26,27)/p+1
InChIKeySBPCVHSIKOVVDH-UHFFFAOYSA-O
XLogP0.96
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetic acid
CID 54352516
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)acetic acid
CID 95914099
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
1,3-dibenzylphenanthro[9,10-d]imidazol-2-one
CID 11509882
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
1,3-dibenzyl-5,6-dimethylpyrimidine-2,4-dione
CID 11975773
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid (CID 2375010) is 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid is O=C(O)Cn1c(=O)c2c([nH]c[n+]2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid?
The InChIKey is SBPCVHSIKOVVDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O4/c26-17(27)13-25-20(28)18-19(22-14-23(18)11-15-7-3-1-4-8-15)24(21(25)29)12-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,26,27)/p+1.
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid?
2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid has a molecular weight of 391.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibenzyl-2,6-dioxo-9H-purin-7-ium-1-yl)acetic acid is sourced from PubChem (CID 2375010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).