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

C20H23N5O5 — CID 7151409

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

methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 7151409) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 7151409
• Molecular Formula: C20H23N5O5
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-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(OC)c2)n(C)c1=O
• InChI: InChI=1S/C20H23N5O5/c1-12-9-23(13-6-5-7-14(8-13)29-3)19-21-17-16(24(19)10-12)18(27)25(11-15(26)30-4)20(28)22(17)2/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
• InChIKey: LDWWNVVQSSCAGP-LBPRGKRZSA-N
• XLogP: 0.87
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 7151409) is methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-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(OC)c2)n(C)c1=O.

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

The InChIKey is LDWWNVVQSSCAGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12-9-23(13-6-5-7-14(8-13)29-3)19-21-17-16(24(19)10-12)18(27)25(11-15(26)30-4)20(28)22(17)2/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.

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

methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 413.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7151409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).