3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid

C20H16N4O4 — CID 2823219

IUPAC3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyVVGDHTPZPTUNKG-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.93
Rot. Bonds4

About 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid

3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid (PubChem CID 2823219) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid
PubChem CID2823219
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyVVGDHTPZPTUNKG-UHFFFAOYSA-N
XLogP1.93
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid (CID 2823219) is 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid?
The InChIKey is VVGDHTPZPTUNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27).
What are the key properties of 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid?
3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid has a molecular weight of 376.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid is sourced from PubChem (CID 2823219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).