2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

C20H23N5O4 — CID 3164131

About 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (PubChem CID 3164131) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• PubChem CID: 3164131
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• SMILES: Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c1
• InChI: InChI=1S/C20H23N5O4/c1-11-5-12(2)7-14(6-11)23-8-13(3)9-24-16-17(21-19(23)24)22(4)20(29)25(18(16)28)10-15(26)27/h5-7,13H,8-10H2,1-4H3,(H,26,27)
• InChIKey: DPMJAHCZTWNKNX-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The IUPAC name of 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (CID 3164131) is 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

What is the SMILES notation for 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c1.

What is the InChIKey of 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The InChIKey is DPMJAHCZTWNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-5-12(2)7-14(6-11)23-8-13(3)9-24-16-17(21-19(23)24)22(4)20(29)25(18(16)28)10-15(26)27/h5-7,13H,8-10H2,1-4H3,(H,26,27).

What are the key properties of 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid has a molecular weight of 397.44 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 3164131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).