methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C20H23N5O4 — CID 7011471

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

methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 7011471) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 7011471
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: COC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O
• InChI: InChI=1S/C20H23N5O4/c1-12-6-5-7-14(8-12)23-9-13(2)10-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)11-15(26)29-4/h5-8,13H,9-11H2,1-4H3/t13-/m0/s1
• InChIKey: YQOYYSUVGPGLFN-ZDUSSCGKSA-N
• XLogP: 1.17
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 7011471) is methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O.

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

The InChIKey is YQOYYSUVGPGLFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-6-5-7-14(8-12)23-9-13(2)10-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)11-15(26)29-4/h5-8,13H,9-11H2,1-4H3/t13-/m0/s1.

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

methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 397.44 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7011471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).