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

C20H23N5O6 — CID 41434383

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

2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (PubChem CID 41434383) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• PubChem CID: 41434383
• Molecular Formula: C20H23N5O6
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• SMILES: COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c(OC)c1
• InChI: InChI=1S/C20H23N5O6/c1-11-8-23(13-6-5-12(30-3)7-14(13)31-4)19-21-17-16(24(19)9-11)18(28)25(10-15(26)27)20(29)22(17)2/h5-7,11H,8-10H2,1-4H3,(H,26,27)/t11-/m0/s1
• InChIKey: FJGNXSODOQDAHB-NSHDSACASA-N
• XLogP: 0.79
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (CID 41434383) is 2-[(7S)-9-(2,4-dimethoxyphenyl)-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-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c(OC)c1.

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

The InChIKey is FJGNXSODOQDAHB-NSHDSACASA-N. The full InChI is InChI=1S/C20H23N5O6/c1-11-8-23(13-6-5-12(30-3)7-14(13)31-4)19-21-17-16(24(19)9-11)18(28)25(10-15(26)27)20(29)22(17)2/h5-7,11H,8-10H2,1-4H3,(H,26,27)/t11-/m0/s1.

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

2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid has a molecular weight of 429.43 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 41434383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).